ethyl N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate

• ChemBase ID: 252762
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: c1(nc2c(s1)CC(CC2)C)NC(=O)OCC
• Canonical SMILES: CCOC(=O)Nc1nc2c(s1)CC(CC2)C
• InChI: InChI=1S/C11H16N2O2S/c1-3-15-11(14)13-10-12-8-5-4-7(2)6-9(8)16-10/h7H,3-6H2,1-2H3,(H,12,13,14)
• InChIKey: FKKYTDRDMJFUKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate
• IUPAC Traditional name: ethyl N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)carbamate
• Synonyms: ethyl 6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylcarbamate

Database IDs

• MDL Number: MFCD08444508
• PubChem SID: 164308672
• PubChem CID: 16227405

CALCULATED PROPERTIES

• Acid pKa: 12.17816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2756088
• LogD (pH = 7.4): 3.2757185
• Log P: 3.2757268
• Molar Refractivity: 63.52 cm^3
• Polarizability: 23.9032 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.303

Product Information

• Purity: 95%