2-[(3E)-1-[(2-chlorophenyl)methyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene]acetic acid

• ChemBase ID: 178640
• Molecular Formular: C23H24ClNO4S
• Molecular Mass: 445.95896
• Monoisotopic Mass: 445.11145693
• SMILES: c1ccc(c(c1)Cl)CN1C/C(=C\C(=O)O)/C(CC1)SCC(=O)c1cccc(c1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)CSC1CCN(C/C/1=C\C(=O)O)Cc1ccccc1Cl
• InChI: InChI=1S/C23H24ClNO4S/c1-29-19-7-4-6-16(11-19)21(26)15-30-22-9-10-25(14-18(22)12-23(27)28)13-17-5-2-3-8-20(17)24/h2-8,11-12,22H,9-10,13-15H2,1H3,(H,27,28)/b18-12+
• InChIKey: HNSNLTKDLZAAOV-LDADJPATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3E)-1-[(2-chlorophenyl)methyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene]acetic acid
• IUPAC Traditional name: [(3E)-1-[(2-chlorophenyl)methyl]-4-{[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl}piperidin-3-ylidene]acetic acid
• Synonyms: trans-Ticlopidine-MP Derivative

Database IDs

• PubChem SID: 164234550
• PubChem CID: 71752572

CALCULATED PROPERTIES

• Acid pKa: 3.81524
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3109488
• LogD (pH = 7.4): 0.8876325
• Log P: 1.3027152
• Molar Refractivity: 121.7484 cm^3
• Polarizability: 46.913387 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T438335

Ticlopidine (T438325) derivative.