Research chemical
CAS Number: 69766-80-9
Product details
For laboratory research and professional procurement workflows.
PubChem CID
172419
Exact Mass
444.03295
InChIKey
YGIDDLBDMNEECL-UHFFFAOYSA-M
IUPAC Name
3-methyl-2-[2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzothiazole bromide
SMILES String
CCC(=CC1=[N+](C2=CC=CC=C2S1)C)C=C3N(C4=CC=CC=C4S3)C.[Br-]
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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, 3-methyl-2-(2-((3-methyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-, bromide (1:1) is identified by CAS 69766-80-9, with molecular formula C21H21BrN2S2, molecular weight 445.4, InChIKey YGIDDLBDMNEECL-UHFFFAOYSA-M.
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.
Submit the CAS number, quantity, purity requirement, and destination country for sourcing review.
Heavy atom count
26
H-bond acceptors
2
H-bond donors
0
Rotatable bonds
3
Ring count
4
Aromatic rings
3
Topological polar surface area
7.12 Ų
Computed LogP
2.61
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
Benzothiazolium, 3-methyl-2-(2-((3-methyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-, bromide (1:1) (CAS 69766-80-9) is maintained as a commercial cas reference with formula C21H21BrN2S2, molecular weight 445. 40 g/mol, PubChem CID 172419.
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, drug-like rule profile.
Documentation needs
Review supplier documentation before handling; for research use only.
Safety and handling reference content is available through documentation requests.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.