N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

• ChemBase ID: 238939
• Molecular Formular: C15H15N3OS2
• Molecular Mass: 317.4291
• Monoisotopic Mass: 317.06565412
• SMILES: c1(N(c2c(CC)cccc2)C(=O)C)nc(cs1)CN=C=S
• Canonical SMILES: S=C=NCc1csc(n1)N(c1ccccc1CC)C(=O)C
• InChI: InChI=1S/C15H15N3OS2/c1-3-12-6-4-5-7-14(12)18(11(2)19)15-17-13(9-21-15)8-16-10-20/h4-7,9H,3,8H2,1-2H3
• InChIKey: CGBJJLHAVPJANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
• IUPAC Traditional name: N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
• Synonyms: N-(2-ethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide

Database IDs

• MDL Number: MFCD06655191
• PubChem SID: 164294849
• PubChem CID: 3573791

CALCULATED PROPERTIES

• Acid pKa: 19.32524
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9363627
• LogD (pH = 7.4): 3.9363627
• Log P: 3.9363627
• Molar Refractivity: 87.4999 cm^3
• Polarizability: 33.734394 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%