ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

C13H12ClNO2S3 — CID 1486792

IUPACethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1SC
InChIInChI=1S/C13H12ClNO2S3/c1-3-17-12(16)10-11(19-2)15(13(18)20-10)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3
InChIKeyOXKZIQYJGVGGBK-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.82
Rot. Bonds4

About ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 1486792) has the molecular formula C13H12ClNO2S3 and a molecular weight of 345.90 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID1486792
Molecular FormulaC13H12ClNO2S3
Molecular Weight345.90 g/mol
Exact Mass344.97
IUPAC Nameethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1SC
InChIInChI=1S/C13H12ClNO2S3/c1-3-17-12(16)10-11(19-2)15(13(18)20-10)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3
InChIKeyOXKZIQYJGVGGBK-UHFFFAOYSA-N
XLogP4.82
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 1486792) is ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1SC.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is OXKZIQYJGVGGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO2S3/c1-3-17-12(16)10-11(19-2)15(13(18)20-10)9-6-4-8(14)5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 345.90 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-4-methylsulfanyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 1486792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).