(5Z)-3-(2-aminoethyl)-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

• ChemBase ID: 231253
• Molecular Formular: C12H10Cl2N2O2S
• Molecular Mass: 317.191
• Monoisotopic Mass: 315.98400393
• SMILES: N1(C(=O)S/C(=C\c2c(c(Cl)ccc2)Cl)/C1=O)CCN
• Canonical SMILES: NCCN1C(=O)/C(=C/c2cccc(c2Cl)Cl)/SC1=O
• InChI: InChI=1S/C12H10Cl2N2O2S/c13-8-3-1-2-7(10(8)14)6-9-11(17)16(5-4-15)12(18)19-9/h1-3,6H,4-5,15H2/b9-6-
• InChIKey: NVMMJAJSGVJBGK-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-aminoethyl)-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-3-(2-aminoethyl)-5-[(2,3-dichlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
• Synonyms: 3-(2-Amino-ethyl)-5-(2,3-dichloro-benzylidene)-thiazolidine-2,4-dione

Database IDs

• MDL Number: MFCD03972117
• PubChem SID: 164287163
• PubChem CID: 2411007

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.45225152
• LogD (pH = 7.4): 0.75977254
• Log P: 2.4847405
• Molar Refractivity: 78.6771 cm^3
• Polarizability: 30.24348 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.206

Product Information

• Purity: 95%