2-{2-[(ethoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

• ChemBase ID: 117247
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: c1(nc(CC(=O)O)cs1)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1nc(cs1)CC(=O)O
• InChI: InChI=1S/C8H10N2O4S/c1-2-14-8(13)10-7-9-5(4-15-7)3-6(11)12/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)
• InChIKey: FQHHRORNSKKZOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(ethoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid
• IUPAC Traditional name: {2-[(ethoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid
• Synonyms: {2-[(Ethoxycarbonyl)amino]-1,3-thiazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD09808779
• PubChem SID: 162102446
• PubChem CID: 20120241

CALCULATED PROPERTIES

• Acid pKa: 3.513477
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4336083
• LogD (pH = 7.4): -1.8203076
• Log P: 1.5536966
• Molar Refractivity: 52.9105 cm^3
• Polarizability: 19.976345 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.483

Product Information

• Purity: 95+%