3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

C18H13F3N2O2S — CID 164622872

IUPAC3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCSc1ccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-26-11-8-6-10(7-9-11)22-15-14(16(24)23-17(15)25)12-4-2-3-5-13(12)18(19,20)21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyHTAPVEISXLGXRH-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.91
Rot. Bonds4

About 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione

3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (PubChem CID 164622872) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
PubChem CID164622872
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
SMILESCSc1ccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)cc1
InChIInChI=1S/C18H13F3N2O2S/c1-26-11-8-6-10(7-9-11)22-15-14(16(24)23-17(15)25)12-4-2-3-5-13(12)18(19,20)21/h2-9H,1H3,(H2,22,23,24,25)
InChIKeyHTAPVEISXLGXRH-UHFFFAOYSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-{[4-(methylsulfanyl)phenyl]amino}-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539503
3-(2-chlorophenyl)-4-{[4-(methylsulfanyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539504
3-(3-chlorophenyl)-4-{[4-(methylsulfanyl)phenyl]amino}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539506
3-{[4-(methylsulfanyl)phenyl]amino}-4-(3-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539508
3-(4-chlorophenyl)-4-((4-(methylsulfanyl)phenyl)amino)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539509
3-{[4-(methylsulfanyl)phenyl]amino}-4-(4-nitrophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 6539511
N-[4-(difluoromethylsulfanyl)phenyl]-4-fluorobenzamide
CID 1548689
N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-phenylacetamide
CID 720215
N-[4-(difluoromethylsulfanyl)phenyl]-2-(2-fluorophenyl)acetamide
CID 2094927
3-(3-Methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 164611526
3-(3-Fluoroanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 164627910
N-[4-(difluoromethylsulfanyl)phenyl]-2-fluorobenzamide
CID 2308454

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione (CID 164622872) is 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is CSc1ccc(NC2=C(c3ccccc3C(F)(F)F)C(=O)NC2=O)cc1.
What is the InChIKey of 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
The InChIKey is HTAPVEISXLGXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-26-11-8-6-10(7-9-11)22-15-14(16(24)23-17(15)25)12-4-2-3-5-13(12)18(19,20)21/h2-9H,1H3,(H2,22,23,24,25).
What are the key properties of 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione?
3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione has a molecular weight of 378.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfanylanilino)-4-[2-(trifluoromethyl)phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 164622872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).