2-chloro-N-[(2Z)-3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide

• ChemBase ID: 241865
• Molecular Formular: C16H13ClN2OS
• Molecular Mass: 316.80522
• Monoisotopic Mass: 316.04371173
• SMILES: c\1(=N\C(=O)CCl)/n(Cc2c3c(ccc2)cccc3)ccs1
• Canonical SMILES: ClCC(=O)/N=c/1\sccn1Cc1cccc2c1cccc2
• InChI: InChI=1S/C16H13ClN2OS/c17-10-15(20)18-16-19(8-9-21-16)11-13-6-3-5-12-4-1-2-7-14(12)13/h1-9H,10-11H2/b18-16-
• InChIKey: UWMDLXSQGLERIU-VLGSPTGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(2Z)-3-(naphthalen-1-ylmethyl)-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide
• IUPAC Traditional name: 2-chloro-N-[(2Z)-3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-ylidene]acetamide
• Synonyms: 2-chloro-N-[(2Z)-3-(1-naphthylmethyl)-1,3-thiazol-2(3H)-ylidene]acetamide

Database IDs

• MDL Number: MFCD06655241
• PubChem SID: 164297775
• PubChem CID: 4961625

CALCULATED PROPERTIES

• Acid pKa: 16.63364
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5395455
• LogD (pH = 7.4): 3.5395455
• Log P: 3.5395455
• Molar Refractivity: 87.4652 cm^3
• Polarizability: 34.75093 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.15

Product Information

• Purity: 95%