2-(2-{[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}acetamido)acetic acid

• ChemBase ID: 223371
• Molecular Formular: C16H17N3O5S
• Molecular Mass: 363.38828
• Monoisotopic Mass: 363.08889166
• SMILES: c1(sc(nc1C)c1cc(OC)ccc1)C(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: COc1cccc(c1)c1nc(c(s1)C(=O)NCC(=O)NCC(=O)O)C
• InChI: InChI=1S/C16H17N3O5S/c1-9-14(15(23)18-7-12(20)17-8-13(21)22)25-16(19-9)10-4-3-5-11(6-10)24-2/h3-6H,7-8H2,1-2H3,(H,17,20)(H,18,23)(H,21,22)
• InChIKey: RDHHVPBKSZYDQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}acetamido)acetic acid
• IUPAC Traditional name: (2-{[2-(3-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}acetamido)acetic acid

Database IDs

• PubChem SID: 164279281
• PubChem CID: 49652176

CALCULATED PROPERTIES

• Acid pKa: 3.594498
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6929588
• LogD (pH = 7.4): -3.1357863
• Log P: 0.2099636
• Molar Refractivity: 100.07 cm^3
• Polarizability: 34.72909 Å^3
• Polar Surface Area: 117.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds