(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H16N2O3S — CID 108623661

IUPAC(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2cccs2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C21H16N2O3S/c24-19(14-7-2-1-3-8-14)17-18(16-10-6-12-27-16)23(21(26)20(17)25)13-15-9-4-5-11-22-15/h1-12,18,24H,13H2/b19-17-
InChIKeyUCDUJHQUVZRHEO-ZPHPHTNESA-N
MW376.44 g/mol
LogP3.77
Rot. Bonds4

About (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623661) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623661
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccccn2)C(c2cccs2)/C1=C(/O)c1ccccc1
InChIInChI=1S/C21H16N2O3S/c24-19(14-7-2-1-3-8-14)17-18(16-10-6-12-27-16)23(21(26)20(17)25)13-15-9-4-5-11-22-15/h1-12,18,24H,13H2/b19-17-
InChIKeyUCDUJHQUVZRHEO-ZPHPHTNESA-N
XLogP3.77
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623710
(4Z)-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623704
(4Z)-4-[hydroxy-(4-pentoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623703
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623717
(4Z)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623721
1-benzyl-4-[(4-fluorophenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3382202
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-pyridin-2-yl-1-(thiophen-2-ylmethyl)pyrrolidine-2,3-dione
CID 108624965
(4Z)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(pyridin-4-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623855
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108602199
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6988798
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-hydroxyphenyl)-1-(pyridin-2-ylmethyl)pyrrolidine-2,3-dione
CID 108617140

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623661) is (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccccn2)C(c2cccs2)/C1=C(/O)c1ccccc1.
What is the InChIKey of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is UCDUJHQUVZRHEO-ZPHPHTNESA-N. The full InChI is InChI=1S/C21H16N2O3S/c24-19(14-7-2-1-3-8-14)17-18(16-10-6-12-27-16)23(21(26)20(17)25)13-15-9-4-5-11-22-15/h1-12,18,24H,13H2/b19-17-.
What are the key properties of (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 376.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-2-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).