ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate

C11H9ClN2O3S — CID 134106872

IUPACethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)s1
InChIInChI=1S/C11H9ClN2O3S/c1-2-17-10(15)9-13-14(11(16)18-9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3
InChIKeyHWPWVHPJYOKWLX-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.12
Rot. Bonds3

About ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate

ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate (PubChem CID 134106872) has the molecular formula C11H9ClN2O3S and a molecular weight of 284.72 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
PubChem CID134106872
Molecular FormulaC11H9ClN2O3S
Molecular Weight284.72 g/mol
Exact Mass284.00
IUPAC Nameethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)s1
InChIInChI=1S/C11H9ClN2O3S/c1-2-17-10(15)9-13-14(11(16)18-9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3
InChIKeyHWPWVHPJYOKWLX-UHFFFAOYSA-N
XLogP2.12
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-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

ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 1-(3-chlorophenyl)-6-oxo-4,5-dihydrocyclopenta[d]pyrazole-3-carboxylate
CID 178148487
ethyl 1-(3-chlorophenyl)-1,2,4-triazole-3-carboxylate
CID 76849388
ethyl 4-bromo-1-(3-chlorophenyl)pyrazole-3-carboxylate
CID 162639245
ethyl 4-(4-chlorophenyl)-5-cyanoimino-1,3,4-thiadiazole-2-carboxylate
CID 2761332
ethyl 5-(butylamino)-3-(3-chlorophenyl)-4-oxothieno[3,4-d]pyridazine-1-carboxylate
CID 53475391
[2-(diethylamino)-2-oxoethyl] 1-(3-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2525175
ethyl 1-(3-chlorophenyl)-4H-thiochromeno[3,4-d]pyrazole-3-carboxylate
CID 66581010
diethyl 2-[[[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]amino]methylidene]propanedioate
CID 11314925
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
CID 21289675
ethyl 1-(3-chlorophenyl)-5-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 58345406
ethyl 4-bromo-5-(3-chlorophenyl)-1-phenylpyrazole-3-carboxylate
CID 67032370

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate (CID 134106872) is ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)s1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is HWPWVHPJYOKWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3S/c1-2-17-10(15)9-13-14(11(16)18-9)8-5-3-4-7(12)6-8/h3-6H,2H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate?
ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 284.72 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)-5-oxo-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 134106872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).