4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione

C24H20N2O2S2 — CID 10574766

IUPAC4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C24H20N2O2S2/c27-22-21(23(28)26(25-22)20-14-8-3-9-15-20)24(29-16-18-10-4-1-5-11-18)30-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,25,27)
InChIKeyGWFBBEPGKHXHKC-UHFFFAOYSA-N
MW432.57 g/mol
LogP5.14
Rot. Bonds7

About 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione

4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 10574766) has the molecular formula C24H20N2O2S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID10574766
Molecular FormulaC24H20N2O2S2
Molecular Weight432.57 g/mol
Exact Mass432.10
IUPAC Name4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESO=C1NN(c2ccccc2)C(=O)C1=C(SCc1ccccc1)SCc1ccccc1
InChIInChI=1S/C24H20N2O2S2/c27-22-21(23(28)26(25-22)20-14-8-3-9-15-20)24(29-16-18-10-4-1-5-11-18)30-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,25,27)
InChIKeyGWFBBEPGKHXHKC-UHFFFAOYSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.57
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 10574766) is 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione is O=C1NN(c2ccccc2)C(=O)C1=C(SCc1ccccc1)SCc1ccccc1.
What is the InChIKey of 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is GWFBBEPGKHXHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O2S2/c27-22-21(23(28)26(25-22)20-14-8-3-9-15-20)24(29-16-18-10-4-1-5-11-18)30-17-19-12-6-2-7-13-19/h1-15H,16-17H2,(H,25,27).
What are the key properties of 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 432.57 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(benzylsulfanyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 10574766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).