3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione

C20H12N2O4S2 — CID 54120330

IUPAC3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2SSc2ccccc2C2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C20H12N2O4S2/c23-17-9-13(19(25)21-17)11-5-1-3-7-15(11)27-28-16-8-4-2-6-12(16)14-10-18(24)22-20(14)26/h1-10H,(H,21,23,25)(H,22,24,26)
InChIKeyNNFYXDFEBMIESY-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.57
Rot. Bonds5

About 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione

3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione (PubChem CID 54120330) has the molecular formula C20H12N2O4S2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione
PubChem CID54120330
Molecular FormulaC20H12N2O4S2
Molecular Weight408.46 g/mol
Exact Mass408.02
IUPAC Name3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=C(c2ccccc2SSc2ccccc2C2=CC(=O)NC2=O)C(=O)N1
InChIInChI=1S/C20H12N2O4S2/c23-17-9-13(19(25)21-17)11-5-1-3-7-15(11)27-28-16-8-4-2-6-12(16)14-10-18(24)22-20(14)26/h1-10H,(H,21,23,25)(H,22,24,26)
InChIKeyNNFYXDFEBMIESY-UHFFFAOYSA-N
XLogP2.57
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione (CID 54120330) is 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione is O=C1C=C(c2ccccc2SSc2ccccc2C2=CC(=O)NC2=O)C(=O)N1.
What is the InChIKey of 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione?
The InChIKey is NNFYXDFEBMIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O4S2/c23-17-9-13(19(25)21-17)11-5-1-3-7-15(11)27-28-16-8-4-2-6-12(16)14-10-18(24)22-20(14)26/h1-10H,(H,21,23,25)(H,22,24,26).
What are the key properties of 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione?
3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione has a molecular weight of 408.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,5-dioxopyrrol-3-yl)phenyl]disulfanyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 54120330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).