[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate

C12H9ClN2O3S — CID 7576813

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3S/c1-7-11(19-15-14-7)12(17)18-6-10(16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKeyFRJGGFDJCNTRKB-UHFFFAOYSA-N
MW296.74 g/mol
LogP2.54
Rot. Bonds4

About [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate

[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate (PubChem CID 7576813) has the molecular formula C12H9ClN2O3S and a molecular weight of 296.74 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
PubChem CID7576813
Molecular FormulaC12H9ClN2O3S
Molecular Weight296.74 g/mol
Exact Mass296.00
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
SMILESCc1nnsc1C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H9ClN2O3S/c1-7-11(19-15-14-7)12(17)18-6-10(16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3
InChIKeyFRJGGFDJCNTRKB-UHFFFAOYSA-N
XLogP2.54
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.74
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate 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

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724399
(3,4-dichlorophenyl)methyl 4-methylthiadiazole-5-carboxylate
CID 7576962
[2-(4-acetamidophenyl)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535449
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 30388145
[2-(4-ethylanilino)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate
CID 7576923
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(4-chlorophenyl)-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576220
4-methylthiadiazole-5-carbonyl chloride;4-(4-methylthiadiazole-5-carbonyl)oxybut-2-ynyl 4-methylthiadiazole-5-carboxylate
CID 157407185
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2409547
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(4-chlorophenyl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943217

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate (CID 7576813) is [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate is Cc1nnsc1C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
The InChIKey is FRJGGFDJCNTRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3S/c1-7-11(19-15-14-7)12(17)18-6-10(16)8-2-4-9(13)5-3-8/h2-5H,6H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate has a molecular weight of 296.74 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-methylthiadiazole-5-carboxylate is sourced from PubChem (CID 7576813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).