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

• ChemBase ID: 231829
• Molecular Formular: C12H11N3O2S
• Molecular Mass: 261.29964
• Monoisotopic Mass: 261.05719761
• SMILES: n1c(scc1c1ccc([N+](=O)[O-])cc1)NCC=C
• Canonical SMILES: C=CCNc1scc(n1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O2S/c1-2-7-13-12-14-11(8-18-12)9-3-5-10(6-4-9)15(16)17/h2-6,8H,1,7H2,(H,13,14)
• InChIKey: RTEQUIPYSDUEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitrophenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-nitrophenyl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• Synonyms: Allyl-[4-(4-nitro-phenyl)-thiazol-2-yl]-amine

Database IDs

• CAS Number: 5898-41-9
• MDL Number: MFCD01567567
• PubChem SID: 164287739
• PubChem CID: 1988317

CALCULATED PROPERTIES

• Acid pKa: 15.054183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.492252
• LogD (pH = 7.4): 3.4933622
• Log P: 3.4933765
• Molar Refractivity: 72.1851 cm^3
• Polarizability: 27.324362 Å^3
• Polar Surface Area: 70.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.668

Product Information

• Purity: 95%