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

C17H14N2O2S — CID 4022647

IUPAC4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCSc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H14N2O2S/c1-22-14-9-7-12(8-10-14)11-15-16(20)18-19(17(15)21)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)
InChIKeyHLFHJMZAOQGFAV-UHFFFAOYSA-N
MW310.38 g/mol
LogP2.87
Rot. Bonds3

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

4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 4022647) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID4022647
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCSc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1
InChIInChI=1S/C17H14N2O2S/c1-22-14-9-7-12(8-10-14)11-15-16(20)18-19(17(15)21)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20)
InChIKeyHLFHJMZAOQGFAV-UHFFFAOYSA-N
XLogP2.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]benzoate
CID 7321307
(4Z)-4-benzylidene-1-(4-chlorophenyl)pyrazolidine-3,5-dione
CID 834076
(4Z)-4-[(3-fluorophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 5395420
(4Z)-4-[(4-nitrophenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2247653
(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
CID 880658
4-benzylidene-1-(3-chlorophenyl)pyrazolidine-3,5-dione
CID 3100876
(4Z)-1-phenyl-4-[(4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1021404
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
1-(4-fluorophenyl)-4-[(4-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 5183549
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 5345492
(4E)-4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2248290
(4E)-4-[(2-hydroxyphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 2251098

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione (CID 4022647) is 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is CSc1ccc(C=C2C(=O)NN(c3ccccc3)C2=O)cc1.
What is the InChIKey of 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HLFHJMZAOQGFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c1-22-14-9-7-12(8-10-14)11-15-16(20)18-19(17(15)21)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,20).
What are the key properties of 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 310.38 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfanylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 4022647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).