1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione

C13H11F3N2O3S — CID 168559349

IUPAC1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(SC(F)(F)F)cc2)C(=O)N1CCO
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)22-9-3-1-8(2-4-9)17-10-7-11(20)18(5-6-19)12(10)21/h1-4,7,17,19H,5-6H2
InChIKeyQTADQCLWOWPRIF-UHFFFAOYSA-N
MW332.30 g/mol
LogP1.96
Rot. Bonds5

About 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione

1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione (PubChem CID 168559349) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
PubChem CID168559349
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione
SMILESO=C1C=C(Nc2ccc(SC(F)(F)F)cc2)C(=O)N1CCO
InChIInChI=1S/C13H11F3N2O3S/c14-13(15,16)22-9-3-1-8(2-4-9)17-10-7-11(20)18(5-6-19)12(10)21/h1-4,7,17,19H,5-6H2
InChIKeyQTADQCLWOWPRIF-UHFFFAOYSA-N
XLogP1.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
1-(2-hydroxyethyl)-3-[4-(2,2,2-trifluoroethoxymethyl)anilino]pyrrole-2,5-dione
CID 168558589
1-(2-hydroxyethyl)-3-(4-tritylanilino)pyrrole-2,5-dione
CID 168556758
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
1-(2-hydroxyethyl)-3-[4-(1-hydroxyethyl)anilino]pyrrole-2,5-dione
CID 168556530
4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenoxy]benzoic acid
CID 168557232
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
1-(2-hydroxyethyl)-3-[4-(1-phenylethenyl)anilino]pyrrole-2,5-dione
CID 168557531
1-(2-hydroxyethyl)-3-(4-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168560112
N-[2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]ethyl]acetamide
CID 168557400

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione?
The IUPAC name of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione (CID 168559349) is 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione?
The canonical SMILES for 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione is O=C1C=C(Nc2ccc(SC(F)(F)F)cc2)C(=O)N1CCO.
What is the InChIKey of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione?
The InChIKey is QTADQCLWOWPRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c14-13(15,16)22-9-3-1-8(2-4-9)17-10-7-11(20)18(5-6-19)12(10)21/h1-4,7,17,19H,5-6H2.
What are the key properties of 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione?
1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione has a molecular weight of 332.30 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-[4-(trifluoromethylsulfanyl)anilino]pyrrole-2,5-dione is sourced from PubChem (CID 168559349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).