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

• ChemBase ID: 251160
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: n1c(c2c3c(c(cc2)OC)cccc3)csc1NCC=C
• Canonical SMILES: C=CCNc1scc(n1)c1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C17H16N2OS/c1-3-10-18-17-19-15(11-21-17)13-8-9-16(20-2)14-7-5-4-6-12(13)14/h3-9,11H,1,10H2,2H3,(H,18,19)
• InChIKey: OJLLVIPUGPNHBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxynaphthalen-1-yl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-methoxynaphthalen-1-yl)-N-(prop-2-en-1-yl)-1,3-thiazol-2-amine
• Synonyms: N-allyl-4-(4-methoxy-1-naphthyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06370792
• PubChem SID: 164307070
• PubChem CID: 2455009

CALCULATED PROPERTIES

• Acid pKa: 15.05191
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.384107
• LogD (pH = 7.4): 4.385184
• Log P: 4.3851976
• Molar Refractivity: 87.7738 cm^3
• Polarizability: 35.563713 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.1

Product Information

• Purity: 95%