2-[(methoxycarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

• ChemBase ID: 117877
• Molecular Formular: C10H12N2O4S
• Molecular Mass: 256.27828
• Monoisotopic Mass: 256.05177787
• SMILES: c12nc(sc2CCCC1C(=O)O)NC(=O)OC
• Canonical SMILES: COC(=O)Nc1nc2c(s1)CCCC2C(=O)O
• InChI: InChI=1S/C10H12N2O4S/c1-16-10(15)12-9-11-7-5(8(13)14)3-2-4-6(7)17-9/h5H,2-4H2,1H3,(H,13,14)(H,11,12,15)
• InChIKey: DTYJYOWFMYQFNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(methoxycarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(methoxycarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid
• Synonyms: 2-[(methoxycarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD16653324
• PubChem SID: 162089665
• PubChem CID: 49657932

CALCULATED PROPERTIES

• Acid pKa: 3.8828487
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7346902
• LogD (pH = 7.4): -0.8607265
• Log P: 2.3665786
• Molar Refractivity: 60.5145 cm^3
• Polarizability: 22.824854 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.156

Product Information

• Purity: 95+%