Research chemical
CAS Number: 63870-45-1
![Benzoxazolium, 3-ethyl-2-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-5,6-dimethyl-, iodide (1:1) molecular structure, CAS 63870-45-1](/structure-images/63870-45-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
173993
Exact Mass
532.10453
InChIKey
OZPMNWSLSANVJN-UHFFFAOYSA-M
IUPAC Name
3-ethyl-2-[2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5,6-dimethyl-1,3-benzoxazole iodide
SMILES String
CCC(=CC1=[N+](C2=CC=CC=C2S1)CC)C=C3N(C4=C(O3)C=C(C(=C4)C)C)CC.[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.
Benzoxazolium, 3-ethyl-2-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-5,6-dimethyl-, iodide (1:1) is identified by CAS 63870-45-1, with molecular formula C25H29IN2OS, molecular weight 532.5, InChIKey OZPMNWSLSANVJN-UHFFFAOYSA-M.
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Heavy atom count
30
H-bond acceptors
3
H-bond donors
0
Rotatable bonds
5
Ring count
4
Aromatic rings
3
Topological polar surface area
16.35 Ų
Computed LogP
3.38
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
Benzoxazolium, 3-ethyl-2-[2-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-5,6-dimethyl-, iodide (1:1) (CAS 63870-45-1) is maintained as a commercial cas reference with formula C25H29IN2OS, molecular weight 532. 50 g/mol, PubChem CID 173993.
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.