1,3-diethyl 2-({[3-chloro-2-(propan-2-ylsulfanyl)phenyl]amino}methylidene)propanedioate

• ChemBase ID: 82970
• Molecular Formular: C17H22ClNO4S
• Molecular Mass: 371.87888
• Monoisotopic Mass: 371.09580687
• SMILES: N(c1c(c(ccc1)Cl)SC(C)C)C=C(C(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=CNc1cccc(c1SC(C)C)Cl)C(=O)OCC
• InChI: InChI=1S/C17H22ClNO4S/c1-5-22-16(20)12(17(21)23-6-2)10-19-14-9-7-8-13(18)15(14)24-11(3)4/h7-11,19H,5-6H2,1-4H3
• InChIKey: ASPPCCGMIFBYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-({[3-chloro-2-(propan-2-ylsulfanyl)phenyl]amino}methylidene)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-({[3-chloro-2-(isopropylsulfanyl)phenyl]amino}methylidene)propanedioate
• Synonyms: diethyl 2-{[3-chloro-2-(isopropylthio)anilino]methylene}malonate

Database IDs

• MDL Number: MFCD01570548
• PubChem SID: 162070089
• PubChem CID: 2779387

CALCULATED PROPERTIES

• Acid pKa: 11.170946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2342386
• LogD (pH = 7.4): 4.2341695
• Log P: 4.2342396
• Molar Refractivity: 99.1988 cm^3
• Polarizability: 37.97329 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true