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

• ChemBase ID: 231753
• Molecular Formular: C12H11Cl2N3O4S
• Molecular Mass: 364.20444
• Monoisotopic Mass: 362.98473221
• SMILES: N1(C(=O)S/C(=C\c2cc([N+](=O)[O-])c(cc2)Cl)/C1=O)CCN.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(c(c2)[N+](=O)[O-])Cl)/C1=O.Cl
• InChI: InChI=1S/C12H10ClN3O4S.ClH/c13-8-2-1-7(5-9(8)16(19)20)6-10-11(17)15(4-3-14)12(18)21-10;/h1-2,5-6H,3-4,14H2;1H/b10-6-
• InChIKey: LCAPOONQNNOIRB-OTUCAILMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-3-(2-aminoethyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: (5Z)-3-(2-aminoethyl)-5-[(4-chloro-3-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione hydrochloride
• Synonyms: (5Z)-3-(2-aminoethyl)-5-(4-chloro-3-nitrobenzylidene)-1,3-thiazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD08445270
• PubChem SID: 164287663
• PubChem CID: 43810391

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.116312
• LogD (pH = 7.4): 0.09571205
• Log P: 1.8206801
• Molar Refractivity: 81.197 cm^3
• Polarizability: 30.300753 Å^3
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.16

Product Information

• Purity: 95%
• Salt Data: HCl