3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid

• ChemBase ID: 17134
• Molecular Formular: C7H8N2O2S
• Molecular Mass: 184.21562
• Monoisotopic Mass: 184.03064851
• SMILES: c12=NCCn1c(c(s2)C(=O)O)C
• Canonical SMILES: Cc1c(sc2=NCCn12)C(=O)O
• InChI: InChI=1S/C7H8N2O2S/c1-4-5(6(10)11)12-7-8-2-3-9(4)7/h2-3H2,1H3,(H,10,11)
• InChIKey: IEYPBYSAOSPLTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5H,6H-imidazo[2,1-b][1,3]thiazole-2-carboxylic acid
• Synonyms: 3-methyl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carboxylic acid; 3-Methyl-5,6-dihydro-imidazo[2,1-b]thiazole-2-carboxylic acid; 3-methyl-5,6-dihydroimidazo[2,1-b]thiazole-2-carboxylic acid

Database IDs

• CAS Number: 762178-13-2
• MDL Number: MFCD07186323
• PubChem SID: 160980441
• PubChem CID: 3159618

CALCULATED PROPERTIES

• Acid pKa: 2.1437764
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5486733
• LogD (pH = 7.4): -2.7679183
• Log P: -1.4258745
• Molar Refractivity: 48.242 cm^3
• Polarizability: 17.473299 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false