(5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C22H14ClN3O3S2 — CID 11248356

IUPAC(5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C/C(C(=O)c1cccs1)=C1\SC(C(=O)Nc2ccccc2)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O3S2/c23-14-8-10-16(11-9-14)26-22(17(13-27)19(28)18-7-4-12-30-18)31-21(25-26)20(29)24-15-5-2-1-3-6-15/h1-13H,(H,24,29)/b22-17+
InChIKeySOGMULOBEISSPT-OQKWZONESA-N
MW467.96 g/mol
LogP5.20
Rot. Bonds6

About (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide

(5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 11248356) has the molecular formula C22H14ClN3O3S2 and a molecular weight of 467.96 g/mol. Its IUPAC name is (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name(5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID11248356
Molecular FormulaC22H14ClN3O3S2
Molecular Weight467.96 g/mol
Exact Mass467.02
IUPAC Name(5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESO=C/C(C(=O)c1cccs1)=C1\SC(C(=O)Nc2ccccc2)=NN1c1ccc(Cl)cc1
InChIInChI=1S/C22H14ClN3O3S2/c23-14-8-10-16(11-9-14)26-22(17(13-27)19(28)18-7-4-12-30-18)31-21(25-26)20(29)24-15-5-2-1-3-6-15/h1-13H,(H,24,29)/b22-17+
InChIKeySOGMULOBEISSPT-OQKWZONESA-N
XLogP5.20
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.96
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide 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

(4E)-4-[3-(4-chlorophenyl)-5-(thiophene-2-carbonyl)-1,3,4-thiadiazol-2-ylidene]-3-phenyl-1,2-oxazol-5-one
CID 2816226
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiophene-2-carboxamide
CID 94151005
N-[3-(4-chloroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499773
1-(4-chlorophenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 848929
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
2-oxo-N-phenyl-2-[2-(thiophene-2-carbonyl)hydrazinyl]acetamide
CID 171982887
N-[3-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]thiophene-2-carboxamide
CID 1315625
[4-[(4-chlorophenyl)carbamoyl]phenyl] thiophene-2-carboxylate
CID 19184736
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
N,1-diphenyl-5-(thiophene-2-carbonylamino)pyrazole-4-carboxamide;hydrochloride
CID 146120934
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
5-chloro-3-methyl-1-phenyl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrazole-4-carboxamide
CID 46603289

Frequently Asked Questions

What is the IUPAC name of (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 11248356) is (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide is O=C/C(C(=O)c1cccs1)=C1\SC(C(=O)Nc2ccccc2)=NN1c1ccc(Cl)cc1.
What is the InChIKey of (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is SOGMULOBEISSPT-OQKWZONESA-N. The full InChI is InChI=1S/C22H14ClN3O3S2/c23-14-8-10-16(11-9-14)26-22(17(13-27)19(28)18-7-4-12-30-18)31-21(25-26)20(29)24-15-5-2-1-3-6-15/h1-13H,(H,24,29)/b22-17+.
What are the key properties of (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
(5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-(4-chlorophenyl)-5-(1,3-dioxo-1-thiophen-2-ylpropan-2-ylidene)-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 11248356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).