5-[(methoxycarbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid

• ChemBase ID: 250591
• Molecular Formular: C7H8N2O4S
• Molecular Mass: 216.21442
• Monoisotopic Mass: 216.02047775
• SMILES: c1(c(c(ns1)C)C(=O)O)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1snc(c1C(=O)O)C
• InChI: InChI=1S/C7H8N2O4S/c1-3-4(6(10)11)5(14-9-3)8-7(12)13-2/h1-2H3,(H,8,12)(H,10,11)
• InChIKey: KPDHESFSNZDKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methoxycarbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
• IUPAC Traditional name: 5-[(methoxycarbonyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
• Synonyms: 5-[(methoxycarbonyl)amino]-3-methylisothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD07352312
• PubChem SID: 164306501
• PubChem CID: 7131267

CALCULATED PROPERTIES

• Acid pKa: 3.1665947
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.621556
• LogD (pH = 7.4): -2.7075462
• Log P: 0.544634
• Molar Refractivity: 49.4932 cm^3
• Polarizability: 18.101076 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.566

Product Information

• Purity: 95%