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

C13H14N2O2S2 — CID 115423111

IUPACmethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(SC)cc2)sc1C
InChIInChI=1S/C13H14N2O2S2/c1-8-11(12(16)17-2)15-13(19-8)14-9-4-6-10(18-3)7-5-9/h4-7H,1-3H3,(H,14,15)
InChIKeyQZSXROFDXWPPSQ-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.70
Rot. Bonds4

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

methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 115423111) has the molecular formula C13H14N2O2S2 and a molecular weight of 294.40 g/mol. Its IUPAC name is methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
PubChem CID115423111
Molecular FormulaC13H14N2O2S2
Molecular Weight294.40 g/mol
Exact Mass294.05
IUPAC Namemethyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(Nc2ccc(SC)cc2)sc1C
InChIInChI=1S/C13H14N2O2S2/c1-8-11(12(16)17-2)15-13(19-8)14-9-4-6-10(18-3)7-5-9/h4-7H,1-3H3,(H,14,15)
InChIKeyQZSXROFDXWPPSQ-UHFFFAOYSA-N
XLogP3.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-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 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate (CID 115423111) is methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate is COC(=O)c1nc(Nc2ccc(SC)cc2)sc1C.
What is the InChIKey of methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is QZSXROFDXWPPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S2/c1-8-11(12(16)17-2)15-13(19-8)14-9-4-6-10(18-3)7-5-9/h4-7H,1-3H3,(H,14,15).
What are the key properties of methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate?
methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(4-methylsulfanylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 115423111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).