Research chemical
CAS Number: 70942-27-7
![Benzothiazolium, 2-[2-[[5-bromo-3-(2-carboxyethyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-ethyl-5,6-dimethyl-, iodide (1:1) molecular structure, CAS 70942-27-7](/structure-images/70942-27-7.png?v=struct-v3)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
172678
Exact Mass
669.98203
InChIKey
ZDHQPVVLXPNUHD-UHFFFAOYSA-N
IUPAC Name
3-[5-bromo-2-[2-[(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propanoic acid iodide
SMILES String
CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Br)CCC(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)C)CC.[I-]
No physical property values available.
Catalog navigation
Linked by recorded structural or research relationships, not interchangeable products. Check the exact CAS, specification and availability on the linked product page.
Benzothiazolium, 2-[2-[[5-bromo-3-(2-carboxyethyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-ethyl-5,6-dimethyl-, iodide (1:1) is identified by CAS 70942-27-7, with molecular formula C26H28BrIN2O2S2, molecular weight 671.5, InChIKey ZDHQPVVLXPNUHD-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Availability, pack size, lead time, and pricing are confirmed through RFQ.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
34
H-bond acceptors
4
H-bond donors
1
Rotatable bonds
7
Ring count
4
Aromatic rings
3
Topological polar surface area
44.42 Ų
Computed LogP
4.31
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.
Structural features
Benzothiazolium, 2-[2-[[5-bromo-3-(2-carboxyethyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-3-ethyl-5,6-dimethyl-, iodide (1:1) (CAS 70942-27-7) is maintained as a commercial cas reference with formula C26H28BrIN2O2S2, molecular weight 671.
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.
Safety and handling reference content is available through documentation requests.
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Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.