4-(4-methanesulfonylphenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine

• ChemBase ID: 244274
• Molecular Formular: C13H14N2O2S2
• Molecular Mass: 294.39246
• Monoisotopic Mass: 294.0496697
• SMILES: n1c(scc1c1ccc(S(=O)(=O)C)cc1)NCC=C
• Canonical SMILES: C=CCNc1scc(n1)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C13H14N2O2S2/c1-3-8-14-13-15-12(9-18-13)10-4-6-11(7-5-10)19(2,16)17/h3-7,9H,1,8H2,2H3,(H,14,15)
• InChIKey: OSJSZQZOFCRZFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methanesulfonylphenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methanesulfonylphenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• Synonyms: N-allyl-4-[4-(methylsulfonyl)phenyl]-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06380311
• PubChem SID: 164300184
• PubChem CID: 2466692

CALCULATED PROPERTIES

• Acid pKa: 15.052738
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3925803
• LogD (pH = 7.4): 2.3936865
• Log P: 2.3937008
• Molar Refractivity: 78.864 cm^3
• Polarizability: 31.4414 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 2.374

Product Information

• Purity: 95%