Research chemical
CAS Number: 1005041-87-1
Product details
For laboratory research and professional procurement workflows.
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
No physical property values available.
Catalog navigation
Other public CAS pages in this catalog. These links support navigation across additional intermediates and do not imply equivalence, availability, or shared use.
C21H15BrN2O5S2 is identified by CAS 1005041-87-1, with molecular formula C21H15BrN2O5S2, molecular weight 519.4, InChIKey UBCBUPVTRIWICX-UHFFFAOYSA-N.
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.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
Yes. Supplier SDS can be requested through the RFQ workflow before handling, storage, shipment, or procurement decisions.
Availability, pack size, lead time, and pricing are confirmed through RFQ.
XLogP
3.4
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
31
H-bond acceptors
7
H-bond donors
2
Rotatable bonds
3
Ring count
5
Aromatic rings
3
Topological polar surface area
99.7 Ų
Computed LogP
3.71
Fragment-like structure rule
No
Lead-like structure rule
No
Drug-like structure rule
Yes
Structure family
n heterocycle ligand
Precious metal motif
No
Transition metal motif
No
Phosphine ligand motif
No
N-heterocycle motif
Yes
Boronic acid motif
No
Computed structure descriptors generated from molecular structure. These are not experimental physical property values, supplier specifications, SDS data, or bioactivity claims.
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.
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 and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.