(E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C17H13N3OS — CID 879377

IUPAC(E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H13N3OS/c21-15(12-11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)14-9-5-2-6-10-14/h1-12H,(H,18,20,21)/b12-11+
InChIKeyPTAULROAABFOAB-VAWYXSNFSA-N
MW307.38 g/mol
LogP3.86
Rot. Bonds4

About (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 879377) has the molecular formula C17H13N3OS and a molecular weight of 307.38 g/mol. Its IUPAC name is (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID879377
Molecular FormulaC17H13N3OS
Molecular Weight307.38 g/mol
Exact Mass307.08
IUPAC Name(E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)s1
InChIInChI=1S/C17H13N3OS/c21-15(12-11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)14-9-5-2-6-10-14/h1-12H,(H,18,20,21)/b12-11+
InChIKeyPTAULROAABFOAB-VAWYXSNFSA-N
XLogP3.86
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 821478
4-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44412060
N-(5-benzyl-1,3,4-thiadiazol-2-yl)benzamide
CID 816787
3-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3669135
2-iodo-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1097674
N-(5-Benzyl-[1,3,4]thiadiazol-2-yl)-3-methyl-benzamide
CID 832881
2-fluoro-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 878365
3-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 1451472
2-fluoro-N-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3733180
N-[5-(4-Methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 569511
4-fluoro-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 741029
N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 800213

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 879377) is (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccccc2)s1.
What is the InChIKey of (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is PTAULROAABFOAB-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H13N3OS/c21-15(12-11-13-7-3-1-4-8-13)18-17-20-19-16(22-17)14-9-5-2-6-10-14/h1-12H,(H,18,20,21)/b12-11+.
What are the key properties of (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 307.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 879377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).