[({[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]methyl}sulfanyl)(ethoxy)phosphoryl](propan-2-yl)amine

• ChemBase ID: 86497
• Molecular Formular: C16H22ClN2O3PS2
• Molecular Mass: 420.914241
• Monoisotopic Mass: 420.04979888
• SMILES: P(=O)(SCc1csc(n1)COc1ccc(cc1)Cl)(NC(C)C)OCC
• Canonical SMILES: CCOP(=O)(NC(C)C)SCc1csc(n1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN2O3PS2/c1-4-22-23(20,19-12(2)3)25-11-14-10-24-16(18-14)9-21-15-7-5-13(17)6-8-15/h5-8,10,12H,4,9,11H2,1-3H3,(H,19,20)
• InChIKey: WOHBFPGZJPAZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]methyl}sulfanyl)(ethoxy)phosphoryl](propan-2-yl)amine
• IUPAC Traditional name: ({[2-(4-chlorophenoxymethyl)-1,3-thiazol-4-yl]methyl}sulfanyl(ethoxy)phosphoryl)(isopropyl)amine
• Synonyms: 2-(4-Chlorophenoxymethyl)-4-(O-ethyl-isopropylaminophosphorylthiomethyl)thiazole

Database IDs

• MDL Number: MFCD00662628
• PubChem SID: 162073613
• PubChem CID: 2799098

CALCULATED PROPERTIES

• Acid pKa: 13.911742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6668289
• LogD (pH = 7.4): 3.6668546
• Log P: 3.666855
• Molar Refractivity: 104.9143 cm^3
• Polarizability: 41.431526 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true