4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

C26H24N2O4S — CID 3790880

IUPAC4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-8-11-21(12-9-18)33-15-14-32-23-13-10-19(17-24(23)31-2)16-22-25(29)27-28(26(22)30)20-6-4-3-5-7-20/h3-13,16-17H,14-15H2,1-2H3,(H,27,29)
InChIKeyHJEMEBYLGQZGIG-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.64
Rot. Bonds8

About 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione

4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 3790880) has the molecular formula C26H24N2O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID3790880
Molecular FormulaC26H24N2O4S
Molecular Weight460.56 g/mol
Exact Mass460.15
IUPAC Name4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCOc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCCSc1ccc(C)cc1
InChIInChI=1S/C26H24N2O4S/c1-18-8-11-21(12-9-18)33-15-14-32-23-13-10-19(17-24(23)31-2)16-22-25(29)27-28(26(22)30)20-6-4-3-5-7-20/h3-13,16-17H,14-15H2,1-2H3,(H,27,29)
InChIKeyHJEMEBYLGQZGIG-UHFFFAOYSA-N
XLogP4.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

(4E)-4-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 989534
2-[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1256171
2-[4-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetonitrile
CID 7300955
2-[4-[(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenoxy]acetamide
CID 3369725
(4E)-4-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 50873089
(4Z)-1-(3-bromophenyl)-4-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1329914
(4Z)-1-phenyl-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1207373
(4Z)-1-(4-chlorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]pyrazolidine-3,5-dione
CID 1019664
4-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)pyrazolidine-3,5-dione
CID 4660014
(4E)-4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 11324730
4-[(4-ethoxy-3-methylphenyl)methylidene]-1-phenylpyrazolidine-3,5-dione
CID 69444619
[4-[(Z)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 126414999

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 3790880) is 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is COc1cc(C=C2C(=O)NN(c3ccccc3)C2=O)ccc1OCCSc1ccc(C)cc1.
What is the InChIKey of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is HJEMEBYLGQZGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O4S/c1-18-8-11-21(12-9-18)33-15-14-32-23-13-10-19(17-24(23)31-2)16-22-25(29)27-28(26(22)30)20-6-4-3-5-7-20/h3-13,16-17H,14-15H2,1-2H3,(H,27,29).
What are the key properties of 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione?
4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 460.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-4-[2-(4-methylphenyl)sulfanylethoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 3790880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).