(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

C12H8N4OS — CID 2374884

IUPAC(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1nncs1
InChIInChI=1S/C12H8N4OS/c13-7-10(6-9-4-2-1-3-5-9)11(17)15-12-16-14-8-18-12/h1-6,8H,(H,15,16,17)/b10-6+
InChIKeyCBLBCHIQSACVGE-UXBLZVDNSA-N
MW256.29 g/mol
LogP2.08
Rot. Bonds3

About (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 2374884) has the molecular formula C12H8N4OS and a molecular weight of 256.29 g/mol. Its IUPAC name is (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID2374884
Molecular FormulaC12H8N4OS
Molecular Weight256.29 g/mol
Exact Mass256.04
IUPAC Name(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESN#C/C(=C\c1ccccc1)C(=O)Nc1nncs1
InChIInChI=1S/C12H8N4OS/c13-7-10(6-9-4-2-1-3-5-9)11(17)15-12-16-14-8-18-12/h1-6,8H,(H,15,16,17)/b10-6+
InChIKeyCBLBCHIQSACVGE-UXBLZVDNSA-N
XLogP2.08
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 2374884) is (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is N#C/C(=C\c1ccccc1)C(=O)Nc1nncs1.
What is the InChIKey of (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is CBLBCHIQSACVGE-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H8N4OS/c13-7-10(6-9-4-2-1-3-5-9)11(17)15-12-16-14-8-18-12/h1-6,8H,(H,15,16,17)/b10-6+.
What are the key properties of (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 256.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-phenyl-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 2374884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).