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

• ChemBase ID: 57769
• Molecular Formular: C15H11ClN2O4S
• Molecular Mass: 350.77684
• Monoisotopic Mass: 350.01280552
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)Nc1cc(OC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Oc1cccc(c1)NC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C15H11ClN2O4S/c16-9-14(19)22-11-5-3-4-10(8-11)17-15-12-6-1-2-7-13(12)23(20,21)18-15/h1-8H,9H2,(H,17,18)
• InChIKey: BLODBORCWWDPBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05030984
• PubChem SID: 162062532
• PubChem CID: 4276099

CALCULATED PROPERTIES

• Acid pKa: 16.182589
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3951998
• LogD (pH = 7.4): 2.3952208
• Log P: 2.395221
• Molar Refractivity: 86.5921 cm^3
• Polarizability: 33.361412 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false