2-(1-{[(1,3-thiazol-2-yl)carbamoyl]methyl}cyclohexyl)acetic acid

• ChemBase ID: 271514
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: c1(NC(=O)CC2(CC(=O)O)CCCCC2)nccs1
• Canonical SMILES: O=C(CC1(CCCCC1)CC(=O)O)Nc1nccs1
• InChI: InChI=1S/C13H18N2O3S/c16-10(15-12-14-6-7-19-12)8-13(9-11(17)18)4-2-1-3-5-13/h6-7H,1-5,8-9H2,(H,17,18)(H,14,15,16)
• InChIKey: PEZKTMPKCCFXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[(1,3-thiazol-2-yl)carbamoyl]methyl}cyclohexyl)acetic acid
• IUPAC Traditional name: (1-{[(1,3-thiazol-2-yl)carbamoyl]methyl}cyclohexyl)acetic acid
• Synonyms: 2-(1-{[(1,3-thiazol-2-yl)carbamoyl]methyl}cyclohexyl)acetic acid

Database IDs

• MDL Number: MFCD02625810
• PubChem SID: 164327424
• PubChem CID: 265311

CALCULATED PROPERTIES

• Acid pKa: 4.3737044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1245207
• LogD (pH = 7.4): -0.6278734
• Log P: 2.2804766
• Molar Refractivity: 72.1215 cm^3
• Polarizability: 27.603172 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%