1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone

C17H14N2OS — CID 11822513

IUPAC1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)/C(=C\c2ccccc2)S1
InChIInChI=1S/C17H14N2OS/c1-13(20)17-18-19(15-10-6-3-7-11-15)16(21-17)12-14-8-4-2-5-9-14/h2-12H,1H3/b16-12+
InChIKeyADFIXTXQLTUUQY-FOWTUZBSSA-N
MW294.38 g/mol
LogP4.14
Rot. Bonds3

About 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone

1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone (PubChem CID 11822513) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone
PubChem CID11822513
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccccc2)/C(=C\c2ccccc2)S1
InChIInChI=1S/C17H14N2OS/c1-13(20)17-18-19(15-10-6-3-7-11-15)16(21-17)12-14-8-4-2-5-9-14/h2-12H,1H3/b16-12+
InChIKeyADFIXTXQLTUUQY-FOWTUZBSSA-N
XLogP4.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_urea_ene(1)', 'substructure': 'N/A'}

Analyze 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-thiadiazole-2-carboxylate
CID 6273661
1-[5-[(4-chlorophenyl)methylidene]-4-phenyl-1,3,4-selenadiazol-2-yl]ethanone
CID 3126150
(5R,7E)-2-acetyl-7-benzylidene-4-(4-chlorophenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 42545250
ethyl (5Z)-5-benzylidene-4-phenyl-1,3,4-selenadiazole-2-carboxylate
CID 14944003
2-acetyl-4-(4-chlorophenyl)-7-[(4-methylphenyl)methylidene]-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one
CID 3290995
4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoate
CID 7369363
N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
CID 71950890
1-[4-(3-phenylpropa-1,2-dienyl)phenyl]ethanone
CID 102318435
4-[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 177435679
4-[(Z)-[1-(4-tert-butylphenyl)-5-oxo-3-phenylpyrazol-4-ylidene]methyl]benzoic acid
CID 52943505
acetic acid;stilbene
CID 172803728
3-[(E)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]benzoic acid
CID 6537397

Frequently Asked Questions

What is the IUPAC name of 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone?
The IUPAC name of 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone (CID 11822513) is 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone.
What is the SMILES notation for 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone?
The canonical SMILES for 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone is CC(=O)C1=NN(c2ccccc2)/C(=C\c2ccccc2)S1.
What is the InChIKey of 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone?
The InChIKey is ADFIXTXQLTUUQY-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H14N2OS/c1-13(20)17-18-19(15-10-6-3-7-11-15)16(21-17)12-14-8-4-2-5-9-14/h2-12H,1H3/b16-12+.
What are the key properties of 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone?
1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone has a molecular weight of 294.38 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5E)-5-benzylidene-4-phenyl-1,3,4-thiadiazol-2-yl]ethanone is sourced from PubChem (CID 11822513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).