N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide hydrochloride

• ChemBase ID: 229219
• Molecular Formular: C9H8ClN3O2S2
• Molecular Mass: 289.76172
• Monoisotopic Mass: 288.97464619
• SMILES: N1(C(=S)SCC1=O)NC(=O)c1cnccc1.Cl
• Canonical SMILES: O=C1CSC(=S)N1NC(=O)c1cccnc1.Cl
• InChI: InChI=1S/C9H7N3O2S2.ClH/c13-7-5-16-9(15)12(7)11-8(14)6-2-1-3-10-4-6;/h1-4H,5H2,(H,11,14);1H
• InChIKey: UUHVEKWRBYIFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide hydrochloride
• IUPAC Traditional name: N-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)pyridine-3-carboxamide hydrochloride
• Synonyms: N-(4-oxo-2-thioxo-1,3-thiazolidin-3-yl)nicotinamide hydrochloride

Database IDs

• MDL Number: MFCD01325091
• PubChem SID: 164285129
• PubChem CID: 2788163

CALCULATED PROPERTIES

• Acid pKa: 12.385027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6548881
• LogD (pH = 7.4): 0.65909946
• Log P: 0.659158
• Molar Refractivity: 64.91 cm^3
• Polarizability: 24.844711 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): -0.698

Product Information

• Purity: 95%
• Salt Data: HCl