Research chemical
CAS Number: 53213-85-7
![3-butyl-2-[3-(3-butyl-(3H)-benzothiazol-2-ylidene)propen-1-yl]benzothiazolium iodide molecular structure, CAS 53213-85-7](/structure-images/53213-85-7.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
6452790
Exact Mass
548.08169
InChIKey
IBLJGRBTLKWIGM-UHFFFAOYSA-M
IUPAC Name
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole iodide
SMILES String
CCCCN1/C(=C\C=C\c2sc3ccccc3[n+]2CCCC)Sc2ccccc21.[I-]
No physical property values available.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
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.
3-butyl-2-[3-(3-butyl-(3H)-benzothiazol-2-ylidene)propen-1-yl]benzothiazolium iodide is identified by CAS 53213-85-7, with molecular formula C25H29IN2S2, molecular weight 548.5, InChIKey IBLJGRBTLKWIGM-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
30
H-bond acceptors
2
H-bond donors
0
Rotatable bonds
8
Ring count
4
Aromatic rings
3
Topological polar surface area
7.12 Ų
Computed LogP
4.26
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
3-butyl-2-[3-(3-butyl-(3H)-benzothiazol-2-ylidene)propen-1-yl]benzothiazolium iodide (CAS 53213-85-7) is maintained as a commercial cas reference with formula C25H29IN2S2, molecular weight 548. 50 g/mol, PubChem CID 6452790.
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.