4-{[(5Z)-3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate hydrochloride

• ChemBase ID: 231557
• Molecular Formular: C21H23ClN2O6S2
• Molecular Mass: 499.00012
• Monoisotopic Mass: 498.06860615
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Oc1c(cc(/C=C\2/C(=O)N(C(=O)S2)CCN)cc1)OC.Cl
• Canonical SMILES: NCCN1C(=O)S/C(=C\c2ccc(c(c2)OC)OS(=O)(=O)c2cc(C)ccc2C)/C1=O.Cl
• InChI: InChI=1S/C21H22N2O6S2.ClH/c1-13-4-5-14(2)19(10-13)31(26,27)29-16-7-6-15(11-17(16)28-3)12-18-20(24)23(9-8-22)21(25)30-18;/h4-7,10-12H,8-9,22H2,1-3H3;1H/b18-12-
• InChIKey: YFILXRCIHBFSSR-UWRQUICRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(5Z)-3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 2,5-dimethylbenzene-1-sulfonate hydrochloride
• IUPAC Traditional name: 4-{[(5Z)-3-(2-aminoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2-methoxyphenyl 2,5-dimethylbenzenesulfonate hydrochloride
• Synonyms: 2,5-Dimethyl-benzenesulfonic acid 4-[3-(2-amino-ethyl)-2,4-dioxo-thiazolidin-5-ylidenemethyl]-2-methoxy-phenyl ester hydrochloride

Database IDs

• MDL Number: MFCD07283037
• PubChem SID: 164287467
• PubChem CID: 16195901

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.42565653
• LogD (pH = 7.4): 1.6376805
• Log P: 3.3626487
• Molar Refractivity: 120.4955 cm^3
• Polarizability: 46.88618 Å^3
• Polar Surface Area: 116.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%
• Salt Data: HCl