5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbaldehyde

• ChemBase ID: 80673
• Molecular Formular: C9H7NOS2
• Molecular Mass: 209.28798
• Monoisotopic Mass: 208.99690585
• SMILES: n1c(C)scc1c1ccc(s1)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1csc(n1)C
• InChI: InChI=1S/C9H7NOS2/c1-6-10-8(5-12-6)9-3-2-7(4-11)13-9/h2-5H,1H3
• InChIKey: OTEBKLSFEFZNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(2-Methyl-1,3-thiazol-4-yl)thiophene-2-carboxaldehyde; 5-(2-methyl-1,3-thiazol-4-yl)-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 499770-66-0
• MDL Number: MFCD02682090
• PubChem SID: 162067793
• PubChem CID: 2776469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4100282
• LogD (pH = 7.4): 2.4102657
• Log P: 2.4102688
• Molar Refractivity: 53.7293 cm^3
• Polarizability: 21.39822 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-131°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: TECH