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

C21H23N3O5S2 — CID 23905623

IUPAC[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(27,28)16-9-7-15(8-10-16)20(26)29-13-19(25)23-21-22-17-11-6-14(3)12-18(17)30-21/h6-12H,4-5,13H2,1-3H3,(H,22,23,25)
InChIKeyOUESMOCFBGAJIK-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.43
Rot. Bonds8

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

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (PubChem CID 23905623) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
PubChem CID23905623
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Name[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(27,28)16-9-7-15(8-10-16)20(26)29-13-19(25)23-21-22-17-11-6-14(3)12-18(17)30-21/h6-12H,4-5,13H2,1-3H3,(H,22,23,25)
InChIKeyOUESMOCFBGAJIK-UHFFFAOYSA-N
XLogP3.43
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate with MolForge

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Related Compounds

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2357837
4-(diethylsulfamoyl)-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide
CID 8873954
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 23799769
5-(diethylsulfamoyl)-2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 35983232
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 23742164
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
[2-[5-(diethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 4-methylbenzoate
CID 7971596
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]-2-(4-methylbenzoyl)benzamide
CID 4671611
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
2-methoxy-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 836502
2-(2,4-dichlorophenoxy)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 3581706

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate (CID 23905623) is [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
The InChIKey is OUESMOCFBGAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-4-24(5-2)31(27,28)16-9-7-15(8-10-16)20(26)29-13-19(25)23-21-22-17-11-6-14(3)12-18(17)30-21/h6-12H,4-5,13H2,1-3H3,(H,22,23,25).
What are the key properties of [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate?
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate has a molecular weight of 461.57 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 23905623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).