1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione

C20H12N2O4S — CID 1099672

IUPAC1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Sc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C20H12N2O4S/c23-17-9-10-18(24)21(17)13-1-5-15(6-2-13)27-16-7-3-14(4-8-16)22-19(25)11-12-20(22)26/h1-12H
InChIKeyZXZWXBTZYQSCRW-UHFFFAOYSA-N
MW376.39 g/mol
LogP2.70
Rot. Bonds4

About 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione

1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione (PubChem CID 1099672) has the molecular formula C20H12N2O4S and a molecular weight of 376.39 g/mol. Its IUPAC name is 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
PubChem CID1099672
Molecular FormulaC20H12N2O4S
Molecular Weight376.39 g/mol
Exact Mass376.05
IUPAC Name1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1ccc(Sc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C20H12N2O4S/c23-17-9-10-18(24)21(17)13-1-5-15(6-2-13)27-16-7-3-14(4-8-16)22-19(25)11-12-20(22)26/h1-12H
InChIKeyZXZWXBTZYQSCRW-UHFFFAOYSA-N
XLogP2.70
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione (CID 1099672) is 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1ccc(Sc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione?
The InChIKey is ZXZWXBTZYQSCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S/c23-17-9-10-18(24)21(17)13-1-5-15(6-2-13)27-16-7-3-14(4-8-16)22-19(25)11-12-20(22)26/h1-12H.
What are the key properties of 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione?
1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione has a molecular weight of 376.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]sulfanylphenyl]pyrrole-2,5-dione is sourced from PubChem (CID 1099672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).