methyl 3-methyl-5-[(phenoxycarbonyl)amino]-1,2-thiazole-4-carboxylate

• ChemBase ID: 254786
• Molecular Formular: C13H12N2O4S
• Molecular Mass: 292.31038
• Monoisotopic Mass: 292.05177787
• SMILES: c1(c(c(ns1)C)C(=O)OC)NC(=O)Oc1ccccc1
• Canonical SMILES: COC(=O)c1c(snc1C)NC(=O)Oc1ccccc1
• InChI: InChI=1S/C13H12N2O4S/c1-8-10(12(16)18-2)11(20-15-8)14-13(17)19-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,14,17)
• InChIKey: PBZYLWNFZKGBBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methyl-5-[(phenoxycarbonyl)amino]-1,2-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 3-methyl-5-[(phenoxycarbonyl)amino]-1,2-thiazole-4-carboxylate
• Synonyms: methyl 3-methyl-5-[(phenoxycarbonyl)amino]isothiazole-4-carboxylate

Database IDs

• MDL Number: MFCD06376750
• PubChem SID: 164310696
• PubChem CID: 2465961

CALCULATED PROPERTIES

• Acid pKa: 10.689906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7586112
• LogD (pH = 7.4): 2.75845
• Log P: 2.7586622
• Molar Refractivity: 74.0399 cm^3
• Polarizability: 27.733725 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.013

Product Information

• Purity: 95%