4-(carboxymethyl)-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 124032
• Molecular Formular: C10H8N2O4S
• Molecular Mass: 252.24652
• Monoisotopic Mass: 252.02047775
• SMILES: c1(c(nc(s1)n1cccc1)CC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)Cc1nc(sc1C(=O)O)n1cccc1
• InChI: InChI=1S/C10H8N2O4S/c13-7(14)5-6-8(9(15)16)17-10(11-6)12-3-1-2-4-12/h1-4H,5H2,(H,13,14)(H,15,16)
• InChIKey: BVBUKKBXKYPXGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carboxymethyl)-2-(1H-pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 4-(carboxymethyl)-2-(pyrrol-1-yl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 4-(carboxymethyl)-2-(1H-pyrrol-1-yl)thiazole-5-carboxylic acid

Database IDs

• PubChem SID: 162218385
• PubChem CID: 49651946

CALCULATED PROPERTIES

• Acid pKa: 3.176801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8480206
• LogD (pH = 7.4): -4.9199114
• Log P: 1.5207
• Molar Refractivity: 68.468 cm^3
• Polarizability: 22.182814 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true