Research chemical
CAS Number: 1010889-12-9
![N-[(2Z)-5-[(2-oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide molecular structure, CAS 1010889-12-9](/structure-images/1010889-12-9.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
42570009
Exact Mass
455.043205
InChIKey
CPQPTLIBECMNMC-UHFFFAOYSA-N
IUPAC Name
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-5-phenyl-2,3-dihydro-1,4-oxathiine-6-carboxamide
SMILES String
O=C(/N=c1/[nH]nc(SCC(=O)c2ccccc2)s1)C1=C(c2ccccc2)SCCO1
No physical property values available.
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.
N-[(2Z)-5-[(2-oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide is identified by CAS 1010889-12-9, with molecular formula C21H17N3O3S3, molecular weight 455.6, InChIKey CPQPTLIBECMNMC-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.
XLogP
4.5
Properties are provided as catalog reference data and may be confirmed through supplier documentation when required.
Heavy atom count
30
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
6
Ring count
4
Aromatic rings
3
Topological polar surface area
84.41 Ų
Computed LogP
4.01
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
N-[(2Z)-5-[(2-oxo-2-phenylethyl)sulfanyl]-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenyl-5,6-dihydro-1,4-oxathiine-2-carboxamide (CAS 1010889-12-9) is an English MolGraph catalog reference, molecular formula C21H17N3O3S3 and molecular weight 455. 60 g/mol.
Sourcing context
Catalog reference for RFQ preparation, supplier confirmation, and research chemical sourcing review.
Research use context
Use this page to review identity data, application tags, sourcing readiness, and RFQ context for heterocyclic building-block research, research chemical sourcing.
Documentation needs
Request supplier-issued SDS/COA before handling, storage, shipment, or procurement decisions. Public page content is for research catalog reference and does not replace supplier-issued safety documentation.
Safety and handling reference content is available through documentation requests.
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