methyl 2-amino-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylate

• ChemBase ID: 115153
• Molecular Formular: C10H8N2O3S2
• Molecular Mass: 268.31212
• Monoisotopic Mass: 267.99763413
• SMILES: c1(c(nc(s1)N)C(=O)OC)C(=O)c1sccc1
• Canonical SMILES: COC(=O)c1nc(sc1C(=O)c1cccs1)N
• InChI: InChI=1S/C10H8N2O3S2/c1-15-9(14)6-8(17-10(11)12-6)7(13)5-3-2-4-16-5/h2-4H,1H3,(H2,11,12)
• InChIKey: UBSJMTPOTTZCPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-(thiophene-2-carbonyl)-1,3-thiazole-4-carboxylate
• Synonyms: Methyl 2-amino-5-(2-thienylcarbonyl)-1,3-thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD09743084
• PubChem SID: 162100262
• PubChem CID: 42281607

CALCULATED PROPERTIES

• Acid pKa: 15.133959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1813552
• LogD (pH = 7.4): 2.1813636
• Log P: 2.1813638
• Molar Refractivity: 64.3429 cm^3
• Polarizability: 24.185835 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.129

Product Information

• Purity: 95+%