3-chloro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-oxoethyl]propanamide

• ChemBase ID: 245895
• Molecular Formular: C9H11ClN2O2S
• Molecular Mass: 246.71384
• Monoisotopic Mass: 246.02297628
• SMILES: c1(c(ncs1)C)C(=O)CNC(=O)CCCl
• Canonical SMILES: ClCCC(=O)NCC(=O)c1scnc1C
• InChI: InChI=1S/C9H11ClN2O2S/c1-6-9(15-5-12-6)7(13)4-11-8(14)2-3-10/h5H,2-4H2,1H3,(H,11,14)
• InChIKey: QEDYBZHVVZLBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-oxoethyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-oxoethyl]propanamide
• Synonyms: 3-chloro-N-[2-(4-methyl-1,3-thiazol-5-yl)-2-oxoethyl]propanamide

Database IDs

• MDL Number: MFCD23144173
• PubChem SID: 164301805
• PubChem CID: 71757823

CALCULATED PROPERTIES

• Acid pKa: 10.963763
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.122553214
• LogD (pH = 7.4): 0.122463785
• Log P: 0.12256901
• Molar Refractivity: 58.3009 cm^3
• Polarizability: 22.33259 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%