2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide

C24H20F3N3O3S2 — CID 175425282

IUPAC2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)sc3c2)cc1
InChIInChI=1S/C24H20F3N3O3S2/c1-2-35(32,33)19-10-3-15(4-11-19)13-22(31)28-18-9-12-20-21(14-18)34-23(30-20)29-17-7-5-16(6-8-17)24(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,31)(H,29,30)
InChIKeyBCGFKRAINCLSAA-UHFFFAOYSA-N
MW519.57 g/mol
LogP6.03
Rot. Bonds7

About 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide

2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide (PubChem CID 175425282) has the molecular formula C24H20F3N3O3S2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound Name2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
PubChem CID175425282
Molecular FormulaC24H20F3N3O3S2
Molecular Weight519.57 g/mol
Exact Mass519.09
IUPAC Name2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)sc3c2)cc1
InChIInChI=1S/C24H20F3N3O3S2/c1-2-35(32,33)19-10-3-15(4-11-19)13-22(31)28-18-9-12-20-21(14-18)34-23(30-20)29-17-7-5-16(6-8-17)24(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,31)(H,29,30)
InChIKeyBCGFKRAINCLSAA-UHFFFAOYSA-N
XLogP6.03
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-ethylsulfonylphenyl)acetamide
CID 41145741
methyl 2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41145905
N-[6-[[4-(trifluoromethyl)phenyl]sulfamoyl]-1,3-benzothiazol-2-yl]acetamide
CID 141164540
2-(4-ethylsulfonylphenyl)-N-[4-[6-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]phenyl]acetamide
CID 162433886
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 135760548
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 954022
2-(4-ethylsulfonylphenyl)-N-[4-[5-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]acetamide
CID 146298098
N-(4-acetamidophenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51271866
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
N-(6-acetamido-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 2374848
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7254203
2-(4-ethylsulfonylphenyl)-N-(5-nitro-1,3-benzothiazol-2-yl)acetamide
CID 16850583

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide (CID 175425282) is 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3nc(Nc4ccc(C(F)(F)F)cc4)sc3c2)cc1.
What is the InChIKey of 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is BCGFKRAINCLSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O3S2/c1-2-35(32,33)19-10-3-15(4-11-19)13-22(31)28-18-9-12-20-21(14-18)34-23(30-20)29-17-7-5-16(6-8-17)24(25,26)27/h3-12,14H,2,13H2,1H3,(H,28,31)(H,29,30).
What are the key properties of 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide?
2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 519.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylsulfonylphenyl)-N-[2-[4-(trifluoromethyl)anilino]-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 175425282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).