3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]propyl 2-chloroacetate

• ChemBase ID: 57770
• Molecular Formular: C12H13ClN2O4S
• Molecular Mass: 316.76062
• Monoisotopic Mass: 316.02845559
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)CCl
• Canonical SMILES: ClCC(=O)OCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C12H13ClN2O4S/c13-8-11(16)19-7-3-6-14-12-9-4-1-2-5-10(9)20(17,18)15-12/h1-2,4-5H,3,6-8H2,(H,14,15)
• InChIKey: SHGIOGFWXQKITA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]propyl 2-chloroacetate
• IUPAC Traditional name: 3-[(1,1-dioxo-1$l^{6},2-benzothiazol-3-yl)amino]propyl 2-chloroacetate
• Synonyms: 3-[(1,1-Dioxido-1,2-benzisothiazol-3-yl)amino]-propyl chloroacetate

Database IDs

• MDL Number: MFCD04083660
• PubChem SID: 162062533
• PubChem CID: 4586419

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69230884
• LogD (pH = 7.4): 0.69247264
• Log P: 0.6924747
• Molar Refractivity: 74.2105 cm^3
• Polarizability: 29.371902 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false