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

• ChemBase ID: 57772
• Molecular Formular: C13H15BrN2O4S
• Molecular Mass: 375.2382
• Monoisotopic Mass: 373.99358997
• SMILES: S1(=O)(=O)N=C(c2c1cccc2)NCCCOC(=O)C(Br)C
• Canonical SMILES: O=C(C(Br)C)OCCCNC1=NS(=O)(=O)c2c1cccc2
• InChI: InChI=1S/C13H15BrN2O4S/c1-9(14)13(17)20-8-4-7-15-12-10-5-2-3-6-11(10)21(18,19)16-12/h2-3,5-6,9H,4,7-8H2,1H3,(H,15,16)
• InChIKey: YHOQLIPZGXDHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04083662
• PubChem SID: 162062535
• PubChem CID: 4061633

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4465289
• LogD (pH = 7.4): 1.4467317
• Log P: 1.4467342
• Molar Refractivity: 81.6879 cm^3
• Polarizability: 32.142776 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