4H,5H,6H-cyclopenta[d][1,3]thiazole-2-carbaldehyde

• ChemBase ID: 246586
• Molecular Formular: C7H7NOS
• Molecular Mass: 153.20158
• Monoisotopic Mass: 153.02483485
• SMILES: n1c2c(sc1C=O)CCC2
• Canonical SMILES: O=Cc1sc2c(n1)CCC2
• InChI: InChI=1S/C7H7NOS/c9-4-7-8-5-2-1-3-6(5)10-7/h4H,1-3H2
• InChIKey: DJFDDSCRAJTISY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H-cyclopenta[d][1,3]thiazole-2-carbaldehyde
• IUPAC Traditional name: 4H,5H,6H-cyclopenta[d][1,3]thiazole-2-carbaldehyde
• Synonyms: 4H,5H,6H-cyclopenta[d][1,3]thiazole-2-carbaldehyde

Database IDs

• MDL Number: MFCD10700212
• PubChem SID: 164302496
• PubChem CID: 28950174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.024806
• LogD (pH = 7.4): 2.0248194
• Log P: 2.0248196
• Molar Refractivity: 39.7099 cm^3
• Polarizability: 14.698479 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.423

Product Information

• Purity: 95%