Research chemical

C21H15BrN2O5S2

CAS Number: 1005041-87-1

Product details

Identity & specification

Molecular formula: C21H15BrN2O5S2
Molecular weight: 519.4 g/mol
Product type: Research-use catalog compound
Documentation: COA / SDS available by request

For laboratory research and professional procurement workflows.

Technical identifiers

Show PubChem, InChIKey, IUPAC, and SMILES

PubChem CID

4309492

Exact Mass

517.96058

InChIKey

UBCBUPVTRIWICX-UHFFFAOYSA-N

IUPAC Name

11-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

SMILES String

COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O

Physical Properties

No physical property values available.

Show more physical data

XLogP

3.4

Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.

Computed Structure Descriptors

Show calculated structure fields

Heavy atom count

H-bond acceptors

H-bond donors

Rotatable bonds

Ring count

Aromatic rings

Topological polar surface area

99.7 Å²

Computed LogP

3.71

Fragment-like structure rule

Lead-like structure rule

Drug-like structure rule

Yes

Structure family

n heterocycle ligand

Precious metal motif

Transition metal motif

Phosphine ligand motif

N-heterocycle motif

Yes

Boronic acid motif

Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.

Catalog Facts

Structural features

C21H15BrN2O5S2 (CAS 1005041-87-1) is an English MolGraph catalog reference, molecular formula C21H15BrN2O5S2 and molecular weight 519. 40 g/mol.

Sourcing context

Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.

Research use context

Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, bioactivity screening workflows, research chemical sourcing.

Documentation needs

Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.

Applications & Classification

Bioactivity Screening Heterocyclic Building Blocks Research Chemical SourcingResearch intermediateCustom synthesis building blockCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow

Biological target reference

ChEMBL reports experimental activity evidence for: Microtubule-associated protein tau (Homo sapiens) — 2 assays; Polyadenylate-binding protein 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Microtubule-associated protein tau

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents · best pChEMBL 4.7

Experimental evidence source: ChEMBL

Polyadenylate-binding protein 1

Homo sapiens · SINGLE PROTEIN · 2 qualifying assays · 1 documents

Experimental evidence source: ChEMBL

Safety & Handling

Safety and handling reference content is available through documentation requests.

For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.

Synonyms & references

Names & Synonyms

6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-7a,8-dihydropyrrolo[3',4':5,6]thiopyrano[2,3-d]thiazole-2,5,7(3H,4aH,6H)-trione6-(4-Bromo-phenyl)-8-(4-hydroxy-3-methoxy-phenyl)-3,4a,7a,8-tetrahydro-pyrrolo[3',4':5,6]thiopyrano[2, 3-d]thiazole-2,5,7-trione6-(4-bromophenyl)-8-(4-hydroxy-3-methoxyphenyl)-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-2,5,7(6H)-trione

External Identifiers

CHEMBL ID: CHEMBL1453478PUBCHEM CID: 4309492

Documentation & Compliance Facts

Compliance Facts

Shipment review: Required

Documentation available by request

Certificate of Analysis (COA): By request

Supplier Safety Data Sheet (SDS): By request

Purity and pack size confirmation: By request

Availability and lead time review: Confirmed by RFQ

Shipment documentation review: By request

For supplier-issued documentation by request, use the RFQ actions on this page.

What happens after RFQ

1We review the CAS identity, quantity, and documentation request.
2We check sourcing options, supplier availability, COA/SDS, purity, pack size, and lead time.
3We review destination and shipment documentation needs when applicable.
4We follow up with a quotation or clarification request.

Text Reference Cues

Additional text reference cues are not available for this catalog entry.

Non-public references are shown as text only and do not imply equivalence, availability, or shared use.

Catalog navigation

Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.

Procurement questions

What are the key identifiers for C21H15BrN2O5S2 (CAS 1005041-87-1)?

C21H15BrN2O5S2 is identified by CAS 1005041-87-1, with molecular formula C21H15BrN2O5S2, molecular weight 519.4, InChIKey UBCBUPVTRIWICX-UHFFFAOYSA-N.

Does CAS 1005041-87-1 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Microtubule-associated protein tau, Polyadenylate-binding protein 1. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 1005041-87-1?

Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.

Can I request supplier SDS for C21H15BrN2O5S2?

Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.

Is CAS 1005041-87-1 available for quotation?

Availability, pack size, lead time, and pricing are confirmed through RFQ.

Can MolGraph support bulk sourcing or custom synthesis review?

Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.