3-(prop-2-yn-1-yl)-2H,3H-naphtho[2,1-d][1,3]thiazol-2-imine

• ChemBase ID: 116378
• Molecular Formular: C14H10N2S
• Molecular Mass: 238.3076
• Monoisotopic Mass: 238.05646933
• SMILES: c1(=N)sc2c(n1CC#C)ccc1c2cccc1
• Canonical SMILES: C#CCn1c(=N)sc2c1ccc1c2cccc1
• InChI: InChI=1S/C14H10N2S/c1-2-9-16-12-8-7-10-5-3-4-6-11(10)13(12)17-14(16)15/h1,3-8,15H,9H2
• InChIKey: PNPIHAGWWIJBMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-yn-1-yl)-2H,3H-naphtho[2,1-d][1,3]thiazol-2-imine
• IUPAC Traditional name: 3-(prop-2-yn-1-yl)naphtho[2,1-d][1,3]thiazol-2-imine
• Synonyms: 3-prop-2-yn-1-ylnaphtho[2,1-d][1,3]thiazol-2(3H)-imine

Database IDs

• MDL Number: MFCD16631720
• PubChem SID: 162101203
• PubChem CID: 12353115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2308369
• LogD (pH = 7.4): 3.2412014
• Log P: 3.2413352
• Molar Refractivity: 83.4447 cm^3
• Polarizability: 28.350662 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.15

Product Information

• Purity: 95+%