[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

C23H19N3O7S2 — CID 2455569

IUPAC[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H19N3O7S2/c1-32-15-8-6-14(7-9-15)26-35(30,31)16-10-11-19(27)17(12-16)22(29)33-13-21(28)25-23-24-18-4-2-3-5-20(18)34-23/h2-12,26-27H,13H2,1H3,(H,24,25,28)
InChIKeyDENINPOLIJTKES-UHFFFAOYSA-N
MW513.55 g/mol
LogP3.61
Rot. Bonds8

About [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 2455569) has the molecular formula C23H19N3O7S2 and a molecular weight of 513.55 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID2455569
Molecular FormulaC23H19N3O7S2
Molecular Weight513.55 g/mol
Exact Mass513.07
IUPAC Name[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C23H19N3O7S2/c1-32-15-8-6-14(7-9-15)26-35(30,31)16-10-11-19(27)17(12-16)22(29)33-13-21(28)25-23-24-18-4-2-3-5-20(18)34-23/h2-12,26-27H,13H2,1H3,(H,24,25,28)
InChIKeyDENINPOLIJTKES-UHFFFAOYSA-N
XLogP3.61
TPSA143.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.55
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 2387173
1,3-benzothiazol-2-ylmethyl 5-[(4-chlorophenyl)sulfamoyl]-2-hydroxybenzoate
CID 25040897
N-[5-[(4-methoxyphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]propanamide
CID 20971843
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2480768
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(thiophen-2-ylsulfonylamino)benzoate
CID 25037242
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-[(5-bromothiophen-2-yl)sulfonylamino]benzoate
CID 25040309
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 23799769
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2097657
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 23847548
[2-[4-(diethylamino)anilino]-2-oxoethyl] 5-[(4-methoxyphenyl)sulfamoyl]-2-methylbenzoate
CID 4646786
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 23941454
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 5-(1,3-benzothiazol-2-yl)thiophene-2-carboxylate
CID 23882044

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 2455569) is [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2ccc(O)c(C(=O)OCC(=O)Nc3nc4ccccc4s3)c2)cc1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is DENINPOLIJTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O7S2/c1-32-15-8-6-14(7-9-15)26-35(30,31)16-10-11-19(27)17(12-16)22(29)33-13-21(28)25-23-24-18-4-2-3-5-20(18)34-23/h2-12,26-27H,13H2,1H3,(H,24,25,28).
What are the key properties of [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 513.55 g/mol, XLogP of 3.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl] 2-hydroxy-5-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2455569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).