N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxamide

• ChemBase ID: 269182
• Molecular Formular: C8H11N3OS2
• Molecular Mass: 229.32244
• Monoisotopic Mass: 229.03435399
• SMILES: c1(NC(=O)C2NCSC2)ncc(s1)C
• Canonical SMILES: Cc1cnc(s1)NC(=O)C1CSCN1
• InChI: InChI=1S/C8H11N3OS2/c1-5-2-9-8(14-5)11-7(12)6-3-13-4-10-6/h2,6,10H,3-4H2,1H3,(H,9,11,12)
• InChIKey: BAIIPFMJIYPTFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
• IUPAC Traditional name: N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxamide
• Synonyms: N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazolidine-4-carboxamide

Database IDs

• MDL Number: MFCD09929739
• PubChem SID: 164325092
• PubChem CID: 24691471

CALCULATED PROPERTIES

• Acid pKa: 10.659699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.009378649
• LogD (pH = 7.4): 1.1118742
• Log P: 1.1864679
• Molar Refractivity: 58.8394 cm^3
• Polarizability: 22.362371 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.3

Product Information

• Purity: 95%