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Research chemical

3-Ethyl-2-((E)-2-[5-((Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene)-2H-pyran-3(6H)-YL]ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate

CAS Number: 328063-95-2

Chemical structure
3-Ethyl-2-((E)-2-[5-((Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene)-2H-pyran-3(6H)-YL]ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate molecular structure, CAS 328063-95-2

Product details

Identity & specification

Molecular formula
C36H38N2O6S3
Molecular weight
690.9 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

44669675

Exact Mass

690.1892

InChIKey

GPRLXCHFEGZIAE-UHFFFAOYSA-M

IUPAC Name

(2Z)-3-ethyl-2-[(2Z)-2-[3-[(E)-2-(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2H-pyran-5-ylidene]ethylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate

SMILES String

CCN1/C(=C/C=C2/C=C(/C=C/c3sc4ccc(OC)cc4[n+]3CC)COC2)Sc2ccc(OC)cc21.Cc1ccc(S(=O)(=O)[O-])cc1

Physical Properties

No physical property values available.

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

47

H-bond acceptors

8

H-bond donors

0

Rotatable bonds

8

Ring count

6

Aromatic rings

4

Topological polar surface area

92.01 Ų

Computed LogP

7.49

Fragment-like structure rule

No

Lead-like structure rule

No

Drug-like structure rule

No

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

90 g/mol, PubChem CID 44669675.

Sourcing context

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

Research use context

Use this page for CAS identity lookup, internal catalog search, and commercial discovery workflows; structure-derived tags include nitrogen-containing heterocycle.

Documentation needs

Review supplier documentation before handling; for research use only.

Applications & Classification

Commercial Research ChemicalsHeterocyclic Building BlocksResearch intermediateCustom synthesis building blockResearch chemical sourcingCustom synthesis and catalog availability reviewCOA, SDS, pricing, and fulfillment workflow

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 similarityEthyl 4-[[2-[[4-(2,5-dimethylphenyl)-5-[[(4-morpholin-4-ylsulfonylbenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoateView related compound →Structure similarityN-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(2,5-dimethoxyphenyl)-1,2,4-triazol-3-yl]methyl]-4-morpholin-4-ylsulfonylbenzamideView related compound →Structure similarityStephaglabrineView related compound →Structure similarityN-((5-((2-(benzo[d]thiazol-2-ylamino)-2-oxoethyl)thio)-4-(4-ethoxyphenyl)-4H-1,2,4-triazol-3-yl)methyl)-4-(morpholinosulfonyl)benzamideView related compound →Structure similarity4-(piperidin-1-ylsulfonyl)-N-(4-(4-(4-(piperidin-1-ylsulfonyl)benzamido)phenyl)thiazol-2-yl)benzamideView related compound →

Procurement questions

What are the key identifiers for 3-Ethyl-2-((E)-2-[5-((Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene)-2H-pyran-3(6H)-YL]ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate (CAS 328063-95-2)?

3-Ethyl-2-((E)-2-[5-((Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene)-2H-pyran-3(6H)-YL]ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate is identified by CAS 328063-95-2, with molecular formula C36H38N2O6S3, molecular weight 690.9, InChIKey GPRLXCHFEGZIAE-UHFFFAOYSA-M.

Can I request a COA for CAS 328063-95-2?

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

Can I request supplier SDS for 3-Ethyl-2-((E)-2-[5-((Z)-2-[3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene]ethylidene)-2H-pyran-3(6H)-YL]ethenyl)-5-methoxy-1,3-benzothiazol-3-ium 4-methylbenzenesulfonate?

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

Is CAS 328063-95-2 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.