[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

C24H21N3O5S2 — CID 2112396

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C24H21N3O5S2/c1-15-6-11-20-21(12-15)33-23(27-20)16-7-9-18(10-8-16)26-22(28)14-32-24(29)17-4-3-5-19(13-17)34(30,31)25-2/h3-13,25H,14H2,1-2H3,(H,26,28)
InChIKeyDGPJFZPMCRYJDC-UHFFFAOYSA-N
MW495.58 g/mol
LogP3.98
Rot. Bonds7

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (PubChem CID 2112396) has the molecular formula C24H21N3O5S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
PubChem CID2112396
Molecular FormulaC24H21N3O5S2
Molecular Weight495.58 g/mol
Exact Mass495.09
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C24H21N3O5S2/c1-15-6-11-20-21(12-15)33-23(27-20)16-7-9-18(10-8-16)26-22(28)14-32-24(29)17-4-3-5-19(13-17)34(30,31)25-2/h3-13,25H,14H2,1-2H3,(H,26,28)
InChIKeyDGPJFZPMCRYJDC-UHFFFAOYSA-N
XLogP3.98
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate (CID 2112396) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
The InChIKey is DGPJFZPMCRYJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S2/c1-15-6-11-20-21(12-15)33-23(27-20)16-7-9-18(10-8-16)26-22(28)14-32-24(29)17-4-3-5-19(13-17)34(30,31)25-2/h3-13,25H,14H2,1-2H3,(H,26,28).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate has a molecular weight of 495.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2112396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).