4-[4-(adamantan-1-yl)-1,3-thiazol-2-yl]benzaldehyde

• ChemBase ID: 86882
• Molecular Formular: C20H21NOS
• Molecular Mass: 323.45184
• Monoisotopic Mass: 323.1343853
• SMILES: n1c(c2ccc(cc2)C=O)scc1C12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=Cc1ccc(cc1)c1scc(n1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H21NOS/c22-11-13-1-3-17(4-2-13)19-21-18(12-23-19)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,11-12,14-16H,5-10H2
• InChIKey: BFVSJGUPJFVTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(adamantan-1-yl)-1,3-thiazol-2-yl]benzaldehyde
• IUPAC Traditional name: 4-[4-(adamantan-1-yl)-1,3-thiazol-2-yl]benzaldehyde
• Synonyms: 4-[4-(1-adamantyl)-1,3-thiazol-2-yl]benzaldehyde

Database IDs

• MDL Number: MFCD01934951
• PubChem SID: 162073998
• PubChem CID: 2800675

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1035995
• LogD (pH = 7.4): 5.103801
• Log P: 5.103803
• Molar Refractivity: 103.2881 cm^3
• Polarizability: 36.421227 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false