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Research chemical

5,6-diethyl 7-(4-chlorophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

CAS Number: 1005116-31-3

Chemical structure
5,6-diethyl 7-(4-chlorophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate molecular structure, CAS 1005116-31-3

Product details

Identity & specification

Molecular formula
C18H18ClNO5S2
Molecular weight
427.9 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

4664956

Exact Mass

427.031493

InChIKey

HFMIUQYLOXFQDO-UHFFFAOYSA-N

IUPAC Name

diethyl 7-(4-chlorophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate

SMILES String

CCOC(=O)C1Sc2[nH]c(=O)sc2C(c2ccc(Cl)cc2)C1C(=O)OCC

Physical Properties

No physical property values available.

Show more physical data

XLogP

3.7

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

27

H-bond acceptors

6

H-bond donors

1

Rotatable bonds

5

Ring count

3

Aromatic rings

2

Topological polar surface area

85.46 Ų

Computed LogP

3.44

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.

Catalog Facts

Structural features

5,6-diethyl 7-(4-chlorophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (CAS 1005116-31-3) is an English MolGraph catalog reference, molecular formula C18H18ClNO5S2 and molecular weight 427. 90 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 ScreeningHeterocyclic Building BlocksResearch 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: Tyrosyl-DNA phosphodiesterase 1 (Homo sapiens) — 2 assays. These records describe research assays and do not establish therapeutic efficacy or clinical use.

Tyrosyl-DNA phosphodiesterase 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.

Catalog navigation

Related Catalog Entries

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

Structure similaritydiethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d]thiazole-5,6-dicarboxylateView related compound →Structure similarity6-[(4-chlorophenyl)carbonyl]-7-(4-methoxyphenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-5-carboxylic acidView related compound →Structure similarityDimethyl 7-(3-nitrophenyl)-2-oxo-3,5,6,7-tetrahydrothiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylateView related compound →Structure similarity6-(4-chlorophenyl)-8-(4-methoxyphenyl)-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-2,5,7(6H)-trioneView related compound →Structure similarity6-(4-chlorophenyl)-8-(4-hydroxyphenyl)-3,4a,7a,8-tetrahydropyrrolo[3',4':5,6]thiopyrano[2,3-d][1,3]thiazole-2,5,7(6H)-trioneView related compound →

Procurement questions

What are the key identifiers for 5,6-diethyl 7-(4-chlorophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate (CAS 1005116-31-3)?

5,6-diethyl 7-(4-chlorophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate is identified by CAS 1005116-31-3, with molecular formula C18H18ClNO5S2, molecular weight 427.9, InChIKey HFMIUQYLOXFQDO-UHFFFAOYSA-N.

Does CAS 1005116-31-3 have reported biological target evidence?

ChEMBL contains qualifying experimental assay evidence associated with Tyrosyl-DNA phosphodiesterase 1. These records do not establish therapeutic efficacy or clinical use.

Can I request a COA for CAS 1005116-31-3?

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

Can I request supplier SDS for 5,6-diethyl 7-(4-chlorophenyl)-2-oxo-2H,3H,5H,6H,7H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate?

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

Is CAS 1005116-31-3 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.