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

C18H12F3NO3S — CID 110546005

IUPAC1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(F)cc2)C(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C18H12F3NO3S/c19-11-3-1-10(2-4-11)15-16(26-8-7-23)18(25)22(17(15)24)14-9-12(20)5-6-13(14)21/h1-6,9,23H,7-8H2
InChIKeyYSYDWFWYGPCBFL-UHFFFAOYSA-N
MW379.36 g/mol
LogP3.11
Rot. Bonds5

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

1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (PubChem CID 110546005) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
PubChem CID110546005
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Name1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
SMILESO=C1C(SCCO)=C(c2ccc(F)cc2)C(=O)N1c1cc(F)ccc1F
InChIInChI=1S/C18H12F3NO3S/c19-11-3-1-10(2-4-11)15-16(26-8-7-23)18(25)22(17(15)24)14-9-12(20)5-6-13(14)21/h1-6,9,23H,7-8H2
InChIKeyYSYDWFWYGPCBFL-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577795
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110545945
3-(2,4-dichlorophenyl)-1-(2,5-difluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110568977
1-(2,5-difluorophenyl)-3-(2,4-dimethylphenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110580543
1-(3-bromophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110544601
N-[4-[1-(2,5-difluorophenyl)-4-ethylsulfanyl-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563765
1,3-bis(4-chlorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110570858
3-(4-chlorophenyl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110569177
1-(2-fluorophenyl)-3-(2-hydroxyethylsulfanyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542111
1-(2,5-difluorophenyl)-3-ethylsulfanyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577792
3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)-1-[3-(trifluoromethoxy)phenyl]pyrrole-2,5-dione
CID 110542901
1-benzyl-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110543631

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The IUPAC name of 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione (CID 110546005) is 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The canonical SMILES for 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is O=C1C(SCCO)=C(c2ccc(F)cc2)C(=O)N1c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
The InChIKey is YSYDWFWYGPCBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c19-11-3-1-10(2-4-11)15-16(26-8-7-23)18(25)22(17(15)24)14-9-12(20)5-6-13(14)21/h1-6,9,23H,7-8H2.
What are the key properties of 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione?
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione has a molecular weight of 379.36 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione is sourced from PubChem (CID 110546005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).