(2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazin-1-ylidene}-3-(2-nitrophenyl)propanoic acid

• ChemBase ID: 313173
• Molecular Formular: C18H12Cl2N4O4S
• Molecular Mass: 451.28328
• Monoisotopic Mass: 449.99563124
• SMILES: c1ccc(c(c1)C/C(=N\Nc1nc(cs1)c1ccc(c(c1)Cl)Cl)/C(=O)O)[N+](=O)[O-]
• Canonical SMILES: OC(=O)/C(=N/Nc1scc(n1)c1ccc(c(c1)Cl)Cl)/Cc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H12Cl2N4O4S/c19-12-6-5-10(7-13(12)20)15-9-29-18(21-15)23-22-14(17(25)26)8-11-3-1-2-4-16(11)24(27)28/h1-7,9H,8H2,(H,21,23)(H,25,26)/b22-14+
• InChIKey: KFRKRECSIYXARE-HYARGMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazin-1-ylidene}-3-(2-nitrophenyl)propanoic acid
• IUPAC Traditional name: (2E)-2-{2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazin-1-ylidene}-3-(2-nitrophenyl)propanoic acid
• Synonyms: 4EGI-1

Database IDs

• CAS Number: 315706-13-9

CALCULATED PROPERTIES

• Acid pKa: 3.0605059
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.1097956
• LogD (pH = 7.4): 3.327247
• Log P: 6.2685323
• Molar Refractivity: 109.8253 cm^3
• Polarizability: 42.305553 Å^3
• Polar Surface Area: 117.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Free Base