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

C12H10ClNO2S2 — CID 742072

IUPACmethyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C12H10ClNO2S2/c1-7-10(11(15)16-2)18-12(17)14(7)9-5-3-8(13)4-6-9/h3-6H,1-2H3
InChIKeySLPBSOXAJPCYPF-UHFFFAOYSA-N
MW299.80 g/mol
LogP4.02
Rot. Bonds2

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

methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (PubChem CID 742072) has the molecular formula C12H10ClNO2S2 and a molecular weight of 299.80 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
PubChem CID742072
Molecular FormulaC12H10ClNO2S2
Molecular Weight299.80 g/mol
Exact Mass298.98
IUPAC Namemethyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C12H10ClNO2S2/c1-7-10(11(15)16-2)18-12(17)14(7)9-5-3-8(13)4-6-9/h3-6H,1-2H3
InChIKeySLPBSOXAJPCYPF-UHFFFAOYSA-N
XLogP4.02
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-(4-chlorophenyl)-4-methyl-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 methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate (CID 742072) is methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is COC(=O)c1sc(=S)n(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
The InChIKey is SLPBSOXAJPCYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2S2/c1-7-10(11(15)16-2)18-12(17)14(7)9-5-3-8(13)4-6-9/h3-6H,1-2H3.
What are the key properties of methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate?
methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate has a molecular weight of 299.80 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 742072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).