2-chloro-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 252400
• Molecular Formular: C13H10ClN3OS
• Molecular Mass: 291.756
• Monoisotopic Mass: 291.02331064
• SMILES: c1(c2nc(NC(=O)CCl)sc2)c[nH]c2c1cccc2
• Canonical SMILES: ClCC(=O)Nc1scc(n1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H10ClN3OS/c14-5-12(18)17-13-16-11(7-19-13)9-6-15-10-4-2-1-3-8(9)10/h1-4,6-7,15H,5H2,(H,16,17,18)
• InChIKey: PEWBVMVLKSBTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[4-(1H-indol-3-yl)-1,3-thiazol-2-yl]acetamide

Database IDs

• CAS Number: 19750-29-9
• MDL Number: MFCD08444304
• PubChem SID: 164308310
• PubChem CID: 16227200

CALCULATED PROPERTIES

• Acid pKa: 10.589736
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.223177
• LogD (pH = 7.4): 3.222914
• Log P: 3.2231805
• Molar Refractivity: 76.2066 cm^3
• Polarizability: 30.963917 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.254

Product Information

• Purity: 95%