[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate

C22H15F2N3O5S2 — CID 2480768

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H15F2N3O5S2/c23-15-10-9-13(11-16(15)24)34(30,31)27-17-6-2-1-5-14(17)21(29)32-12-20(28)26-22-25-18-7-3-4-8-19(18)33-22/h1-11,27H,12H2,(H,25,26,28)
InChIKeyQSVFXOHULHDNKK-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.17
Rot. Bonds7

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 2480768) has the molecular formula C22H15F2N3O5S2 and a molecular weight of 503.51 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID2480768
Molecular FormulaC22H15F2N3O5S2
Molecular Weight503.51 g/mol
Exact Mass503.04
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H15F2N3O5S2/c23-15-10-9-13(11-16(15)24)34(30,31)27-17-6-2-1-5-14(17)21(29)32-12-20(28)26-22-25-18-7-3-4-8-19(18)33-22/h1-11,27H,12H2,(H,25,26,28)
InChIKeyQSVFXOHULHDNKK-UHFFFAOYSA-N
XLogP4.17
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

2-[(3,4-difluorophenyl)sulfonylamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 2374730
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2455569
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 23791370
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23824530
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2104436
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(thiophen-2-ylsulfonylamino)benzoate
CID 16539393
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25036937
N-[2-(1,3-benzothiazol-2-yl)phenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121041109
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(4-fluorophenyl)sulfonylamino]benzoate
CID 2553219
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 2-hydroxybenzoate
CID 7798207
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
(2-oxo-1,2-diphenylethyl) 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 25039219

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 2480768) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate is O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)Nc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is QSVFXOHULHDNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O5S2/c23-15-10-9-13(11-16(15)24)34(30,31)27-17-6-2-1-5-14(17)21(29)32-12-20(28)26-22-25-18-7-3-4-8-19(18)33-22/h1-11,27H,12H2,(H,25,26,28).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 503.51 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 2480768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).