2-[(5-chloro-1,3-benzothiazol-2-yl)(methyl)amino]ethyl N-(4-chlorophenyl)carbamate

• ChemBase ID: 86896
• Molecular Formular: C17H15Cl2N3O2S
• Molecular Mass: 396.2909
• Monoisotopic Mass: 395.0262031
• SMILES: n1c(sc2c1cc(cc2)Cl)N(CCOC(=O)Nc1ccc(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)OCCN(c1sc2c(n1)cc(cc2)Cl)C
• InChI: InChI=1S/C17H15Cl2N3O2S/c1-22(16-21-14-10-12(19)4-7-15(14)25-16)8-9-24-17(23)20-13-5-2-11(18)3-6-13/h2-7,10H,8-9H2,1H3,(H,20,23)
• InChIKey: HGJNKWLZPNVIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-chloro-1,3-benzothiazol-2-yl)(methyl)amino]ethyl N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: 2-[(5-chloro-1,3-benzothiazol-2-yl)(methyl)amino]ethyl N-(4-chlorophenyl)carbamate
• Synonyms: 2-[(5-chloro-1,3-benzothiazol-2-yl)(methyl)amino]ethyl N-(4-chlorophenyl)carbamate

Database IDs

• MDL Number: MFCD02180949
• PubChem SID: 162074012
• PubChem CID: 2800770

CALCULATED PROPERTIES

• Acid pKa: 13.024292
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.772356
• LogD (pH = 7.4): 5.7725735
• Log P: 5.7725773
• Molar Refractivity: 101.2158 cm^3
• Polarizability: 39.368378 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false