Research chemical
CAS Number: 61585-90-8
Product details
For laboratory research and professional procurement workflows.
PubChem CID
99988
Exact Mass
681.142585
InChIKey
XIWJNWWOPFNDHF-UHFFFAOYSA-N
IUPAC Name
benzhydryl 2-[2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoate
SMILES String
CC(=C)C(C(=O)OC(C1=CC=CC=C1)C2=CC=CC=C2)N3C(C(C3=O)NC(=O)COC4=CC=CC=C4)SSC5=NC6=CC=CC=C6S5
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.
Benzhydryl 2-(benzothiazol-2-yldithio)-alpha-(isopropenyl)-4-oxo-3-((phenoxyacetyl)amino)azetidine-1-acetate is identified by CAS 61585-90-8, with molecular formula C36H31N3O5S3, molecular weight 681.8, InChIKey XIWJNWWOPFNDHF-UHFFFAOYSA-N.
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.
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
47
H-bond acceptors
8
H-bond donors
1
Rotatable bonds
13
Ring count
6
Aromatic rings
5
Topological polar surface area
97.83 Ų
Computed LogP
7.05
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
Benzhydryl 2-(benzothiazol-2-yldithio)-alpha-(isopropenyl)-4-oxo-3-((phenoxyacetyl)amino)azetidine-1-acetate (CAS 61585-90-8) is maintained as a commercial cas reference with formula C36H31N3O5S3, molecular weight 681. 80 g/mol, PubChem CID 99988.
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.
For supplier-issued SDS, request documentation before handling, storage, shipment, or procurement decisions.