N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C25H25N3O4S3 — CID 100539561

IUPACN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(SC)cc3)ccc21
InChIInChI=1S/C25H25N3O4S3/c1-4-27-22-14-7-18(15-23(22)34-25(27)30)26-24(29)16-28(19-8-5-17(2)6-9-19)35(31,32)21-12-10-20(33-3)11-13-21/h5-15H,4,16H2,1-3H3,(H,26,29)
InChIKeyIVPOVJPYFAAMCA-UHFFFAOYSA-N
MW527.69 g/mol
LogP4.95
Rot. Bonds8

About N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 100539561) has the molecular formula C25H25N3O4S3 and a molecular weight of 527.69 g/mol. Its IUPAC name is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID100539561
Molecular FormulaC25H25N3O4S3
Molecular Weight527.69 g/mol
Exact Mass527.10
IUPAC NameN-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(SC)cc3)ccc21
InChIInChI=1S/C25H25N3O4S3/c1-4-27-22-14-7-18(15-23(22)34-25(27)30)26-24(29)16-28(19-8-5-17(2)6-9-19)35(31,32)21-12-10-20(33-3)11-13-21/h5-15H,4,16H2,1-3H3,(H,26,29)
InChIKeyIVPOVJPYFAAMCA-UHFFFAOYSA-N
XLogP4.95
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide 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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100539551
2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538732
2-[4-chloro-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538860
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100540537
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538035
2-[N-(benzenesulfonyl)-4-methylanilino]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100526272
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100537930
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 100537338
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100543692
2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)acetamide
CID 100550862
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)acetamide
CID 100538324
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 1075732

Frequently Asked Questions

What is the IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 100539561) is N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCn1c(=O)sc2cc(NC(=O)CN(c3ccc(C)cc3)S(=O)(=O)c3ccc(SC)cc3)ccc21.
What is the InChIKey of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is IVPOVJPYFAAMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S3/c1-4-27-22-14-7-18(15-23(22)34-25(27)30)26-24(29)16-28(19-8-5-17(2)6-9-19)35(31,32)21-12-10-20(33-3)11-13-21/h5-15H,4,16H2,1-3H3,(H,26,29).
What are the key properties of N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 527.69 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 100539561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).