methyl 2-({2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate

• ChemBase ID: 86357
• Molecular Formular: C17H19NO4S2
• Molecular Mass: 365.46706
• Monoisotopic Mass: 365.07555009
• SMILES: n1c(scc1c1ccc2c(c1)OCCCO2)CCSCC(=O)OC
• Canonical SMILES: COC(=O)CSCCc1scc(n1)c1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C17H19NO4S2/c1-20-17(19)11-23-8-5-16-18-13(10-24-16)12-3-4-14-15(9-12)22-7-2-6-21-14/h3-4,9-10H,2,5-8,11H2,1H3
• InChIKey: WSXCIHUDJPTUNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• IUPAC Traditional name: methyl 2-({2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]ethyl}sulfanyl)acetate
• Synonyms: methyl 2-({2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]ethyl}thio)acetate

Database IDs

• MDL Number: MFCD01765017
• PubChem SID: 162073473
• PubChem CID: 2798597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7316651
• LogD (pH = 7.4): 2.7319543
• Log P: 2.7319582
• Molar Refractivity: 94.3766 cm^3
• Polarizability: 38.164143 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true