N-[3-(2-methoxyethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase ID: 125566
• Molecular Formular: C16H26N2O2S
• Molecular Mass: 310.45484
• Monoisotopic Mass: 310.17149908
• SMILES: Cc1c(s/c(=N\C(=O)C2C(C2(C)C)(C)C)/n1CCOC)C
• Canonical SMILES: COCCn1/c(=N/C(=O)C2C(C2(C)C)(C)C)/sc(c1C)C
• InChI: InChI=1S/C16H26N2O2S/c1-10-11(2)21-14(18(10)8-9-20-7)17-13(19)12-15(3,4)16(12,5)6/h12H,8-9H2,1-7H3
• InChIKey: JKGIMVBQKSRTGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyethyl)-4,5-dimethyl-2,3-dihydro-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyethyl)-4,5-dimethyl-1,3-thiazol-2-ylidene]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• Synonyms: A-836,339

Database IDs

• CAS Number: 959746-77-1
• PubChem SID: 162219916
• PubChem CID: 17754357
• Chemspider ID: 26286892
• Wikipedia Title: A-836,339

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6760552
• LogD (pH = 7.4): 2.6760554
• Log P: 2.6760554
• Molar Refractivity: 89.6841 cm^3
• Polarizability: 34.21978 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true