Research chemical
CAS Number: 328277-72-1
![2-(1,3-benzothiazol-2-yl)-4-{[(3-pyridinylmethyl)imino]methyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one molecular structure, CAS 328277-72-1](/structure-images/328277-72-1.png?v=struct-v2)
Product details
For laboratory research and professional procurement workflows.
PubChem CID
1117877
Exact Mass
403.071466
InChIKey
ALMNXFVOOZCMLA-UHFFFAOYSA-N
IUPAC Name
2-(1,3-benzothiazol-2-yl)-4-(pyridin-3-ylmethyliminomethyl)-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILES String
O=c1c(C=NCc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1
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.
2-(1,3-benzothiazol-2-yl)-4-{[(3-pyridinylmethyl)imino]methyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one is identified by CAS 328277-72-1, with molecular formula C18H12F3N5OS, molecular weight 403.4, InChIKey ALMNXFVOOZCMLA-UHFFFAOYSA-N.
Yes. Submit an RFQ and specify COA requirements. Lot-specific COA depends on supplier confirmation.
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Heavy atom count
28
H-bond acceptors
6
H-bond donors
1
Rotatable bonds
4
Ring count
4
Aromatic rings
4
Topological polar surface area
75.93 Ų
Computed LogP
3.81
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
2-(1,3-benzothiazol-2-yl)-4-{[(3-pyridinylmethyl)imino]methyl}-5-(trifluoromethyl)-1,2-dihydro-3H-pyrazol-3-one (CAS 328277-72-1) is maintained as a commercial cas reference with formula C18H12F3N5OS, molecular weight 403. 40 g/mol, PubChem CID 1117877.
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.