methyl 3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoate

• ChemBase ID: 71692
• Molecular Formular: C11H11NO3S
• Molecular Mass: 237.27494
• Monoisotopic Mass: 237.04596422
• SMILES: c1ccc2c(c1)sc(=O)n2CCC(=O)OC
• Canonical SMILES: COC(=O)CCn1c(=O)sc2c1cccc2
• InChI: InChI=1S/C11H11NO3S/c1-15-10(13)6-7-12-8-4-2-3-5-9(8)16-11(12)14/h2-5H,6-7H2,1H3
• InChIKey: BQLJXYIXNSXXPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-oxo-2,3-dihydro-1,3-benzothiazol-3-yl)propanoate
• IUPAC Traditional name: methyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
• Synonyms: Methyl 3-(2-oxo-1,3-benzothiazol-3(2H)-yl)propanoate; methyl 3-(2-oxobenzo[d]thiazol-3(2H)-yl)propanoate

Database IDs

• PubChem SID: 162103680
• PubChem CID: 56736919

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7144706
• LogD (pH = 7.4): 1.7144706
• Log P: 1.7144706
• Molar Refractivity: 61.3765 cm^3
• Polarizability: 23.866236 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT