1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

C18H13FN2O5S — CID 110542111

IUPAC1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1F
InChIInChI=1S/C18H13FN2O5S/c19-13-3-1-2-4-14(13)20-17(23)15(16(18(20)24)27-10-9-22)11-5-7-12(8-6-11)21(25)26/h1-8,22H,9-10H2
InChIKeyJLYCECVKHJITPD-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.74
Rot. Bonds6

About 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione

1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (PubChem CID 110542111) has the molecular formula C18H13FN2O5S and a molecular weight of 388.38 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
PubChem CID110542111
Molecular FormulaC18H13FN2O5S
Molecular Weight388.38 g/mol
Exact Mass388.05
IUPAC Name1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1F
InChIInChI=1S/C18H13FN2O5S/c19-13-3-1-2-4-14(13)20-17(23)15(16(18(20)24)27-10-9-22)11-5-7-12(8-6-11)21(25)26/h1-8,22H,9-10H2
InChIKeyJLYCECVKHJITPD-UHFFFAOYSA-N
XLogP2.74
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluorophenyl)-3-[2-hydroxyethyl(methyl)amino]-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542097
3-chloro-1-(2-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110580703
1-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110540885
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110546005
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554156
3-ethylsulfanyl-1-(2-fluorophenyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110573553
3-(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)-1-naphthalen-1-ylpyrrole-2,5-dione
CID 110571022
1-(2,5-dichlorophenyl)-3-(2-hydroxyethylsulfanyl)-4-phenylpyrrole-2,5-dione
CID 110562180
1-(3,4-difluorophenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542789
3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110541199
1-(5-chloro-2-methylphenyl)-3-ethylsulfanyl-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542125
3-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)-1-(2-methylphenyl)pyrrole-2,5-dione
CID 110558134

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione (CID 110542111) is 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
The InChIKey is JLYCECVKHJITPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O5S/c19-13-3-1-2-4-14(13)20-17(23)15(16(18(20)24)27-10-9-22)11-5-7-12(8-6-11)21(25)26/h1-8,22H,9-10H2.
What are the key properties of 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione?
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione has a molecular weight of 388.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110542111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).