[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

C21H22ClN3O6S2 — CID 23799769

IUPAC[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C21H22ClN3O6S2/c1-4-25(5-2)33(28,29)14-7-8-16(22)15(11-14)20(27)31-12-19(26)24-21-23-17-9-6-13(30-3)10-18(17)32-21/h6-11H,4-5,12H2,1-3H3,(H,23,24,26)
InChIKeyGOVNXGWWMWFCLD-UHFFFAOYSA-N
MW512.01 g/mol
LogP3.78
Rot. Bonds9

About [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate

[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (PubChem CID 23799769) has the molecular formula C21H22ClN3O6S2 and a molecular weight of 512.01 g/mol. Its IUPAC name is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
PubChem CID23799769
Molecular FormulaC21H22ClN3O6S2
Molecular Weight512.01 g/mol
Exact Mass511.06
IUPAC Name[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc3ccc(OC)cc3s2)c1
InChIInChI=1S/C21H22ClN3O6S2/c1-4-25(5-2)33(28,29)14-7-8-16(22)15(11-14)20(27)31-12-19(26)24-21-23-17-9-6-13(30-3)10-18(17)32-21/h6-11H,4-5,12H2,1-3H3,(H,23,24,26)
InChIKeyGOVNXGWWMWFCLD-UHFFFAOYSA-N
XLogP3.78
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.01
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2357837
[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(diethylsulfamoyl)benzoate
CID 23905623
2-(2,4-dichlorophenoxy)-N-[6-(diethylsulfamoyl)-1,3-benzothiazol-2-yl]acetamide
CID 3581706
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2361630
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510318
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23859848
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 3952419
2-ethoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2163146
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
2-(3,4-dichlorophenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
CID 2596997
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzylbenzoate
CID 23847548
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 23940659

Frequently Asked Questions

What is the IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate (CID 23799769) is [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2nc3ccc(OC)cc3s2)c1.
What is the InChIKey of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
The InChIKey is GOVNXGWWMWFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S2/c1-4-25(5-2)33(28,29)14-7-8-16(22)15(11-14)20(27)31-12-19(26)24-21-23-17-9-6-13(30-3)10-18(17)32-21/h6-11H,4-5,12H2,1-3H3,(H,23,24,26).
What are the key properties of [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate?
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate has a molecular weight of 512.01 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 23799769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).