5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

C20H15N3O2S — CID 4509241

IUPAC5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)S1
InChIInChI=1S/C20H15N3O2S/c24-19-17(26-20(25)21-19)11-16-13-23(12-14-7-3-1-4-8-14)22-18(16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,21,24,25)
InChIKeyUIIQQGVRMKINAX-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.92
Rot. Bonds4

About 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione

5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 4509241) has the molecular formula C20H15N3O2S and a molecular weight of 361.43 g/mol. Its IUPAC name is 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID4509241
Molecular FormulaC20H15N3O2S
Molecular Weight361.43 g/mol
Exact Mass361.09
IUPAC Name5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)S1
InChIInChI=1S/C20H15N3O2S/c24-19-17(26-20(25)21-19)11-16-13-23(12-14-7-3-1-4-8-14)22-18(16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,21,24,25)
InChIKeyUIIQQGVRMKINAX-UHFFFAOYSA-N
XLogP3.92
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

((5Z)-5-((1,3-Diphenyl-1H-pyrazol-4-YL)methylene)-4-oxo-2-thioxo-1,3-thiazolidin-3-YL)acetic acid
CID 5906152
(E)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 844489
5-((1,3-Diphenyl-1H-pyrazol-4-yl)methylene)-2-mercaptothiazol-4(5H)-one
CID 1526878
2-[(5E)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 6108879
(5Z)-5-{[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]methylidene}-1,3-thiazolidine-2,4-dione
CID 2001823
3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2387166
(5E)-5-[(4-indazol-1-ylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 155552633
5-[(1-acetyl-3-phenyl-1H-pyrazol-4-yl)methylene]-3-ethyl-2-(ethylimino)-1,3-thiazolidin-4-one
CID 1803739
(z)-5-((1,3-Diphenyl-1h-pyrazol-4-yl)methylene)thiazolidine-2,4-dione
CID 6195914
5-[[3-Phenyl-1-(4-phenylbutyl)pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 162659095
3-[4-[(3-ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-3-(4-fluorophenyl)-1H-pyrazol-1-yl]propanenitrile
CID 2184325
(2Z,5E)-2-(3,3-dimethyl-2-oxobutylidene)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1,3-thiazolidin-4-one
CID 2441953

Frequently Asked Questions

What is the IUPAC name of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 4509241) is 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2cn(Cc3ccccc3)nc2-c2ccccc2)S1.
What is the InChIKey of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UIIQQGVRMKINAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2S/c24-19-17(26-20(25)21-19)11-16-13-23(12-14-7-3-1-4-8-14)22-18(16)15-9-5-2-6-10-15/h1-11,13H,12H2,(H,21,24,25).
What are the key properties of 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione?
5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 361.43 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-benzyl-3-phenylpyrazol-4-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4509241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).