[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate

C16H10BrFN2O3S — CID 8612031

IUPAC[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H10BrFN2O3S/c17-10-4-5-12-13(7-10)24-16(19-12)20-14(21)8-23-15(22)9-2-1-3-11(18)6-9/h1-7H,8H2,(H,19,20,21)
InChIKeyXGFNAJYRZXIBKW-UHFFFAOYSA-N
MW409.24 g/mol
LogP3.99
Rot. Bonds4

About [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate

[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 8612031) has the molecular formula C16H10BrFN2O3S and a molecular weight of 409.24 g/mol. Its IUPAC name is [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID8612031
Molecular FormulaC16H10BrFN2O3S
Molecular Weight409.24 g/mol
Exact Mass407.96
IUPAC Name[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate
SMILESO=C(COC(=O)c1cccc(F)c1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C16H10BrFN2O3S/c17-10-4-5-12-13(7-10)24-16(19-12)20-14(21)8-23-15(22)9-2-1-3-11(18)6-9/h1-7H,8H2,(H,19,20,21)
InChIKeyXGFNAJYRZXIBKW-UHFFFAOYSA-N
XLogP3.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate (CID 8612031) is [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate is O=C(COC(=O)c1cccc(F)c1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is XGFNAJYRZXIBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN2O3S/c17-10-4-5-12-13(7-10)24-16(19-12)20-14(21)8-23-15(22)9-2-1-3-11(18)6-9/h1-7H,8H2,(H,19,20,21).
What are the key properties of [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate?
[2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 409.24 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 8612031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).