(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

C21H20N3O3S+ — CID 44656452

IUPAC(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2cccs2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C21H19N3O3S/c25-19(15-6-2-1-3-7-15)17-18(16-8-4-13-28-16)24(21(27)20(17)26)11-5-10-23-12-9-22-14-23/h1-4,6-9,12-14,18H,5,10-11H2,(H,25,26)/p+1
InChIKeyNYOSGGUCGBNIOX-UHFFFAOYSA-O
MW394.48 g/mol
LogP2.88
Rot. Bonds6

About (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 44656452) has the molecular formula C21H20N3O3S+ and a molecular weight of 394.48 g/mol. Its IUPAC name is (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID44656452
Molecular FormulaC21H20N3O3S+
Molecular Weight394.48 g/mol
Exact Mass394.12
IUPAC Name(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2cccs2)/C1=C(\O)c1ccccc1
InChIInChI=1S/C21H19N3O3S/c25-19(15-6-2-1-3-7-15)17-18(16-8-4-13-28-16)24(21(27)20(17)26)11-5-10-23-12-9-22-14-23/h1-4,6-9,12-14,18H,5,10-11H2,(H,25,26)/p+1
InChIKeyNYOSGGUCGBNIOX-UHFFFAOYSA-O
XLogP2.88
TPSA77.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6060009
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44657516
4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3402389
4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-phenylpyrrolidine-2,3-dione
CID 4207284
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]propyl-dimethylazanium
CID 6988798
1-[3-(diethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3732372
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-[4-[(2-methylphenyl)methoxy]phenyl]methanolate
CID 6140973
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
5-(furan-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4751554
5-(4-chlorophenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 4754233
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-pyridin-1-ium-3-ylpyrrolidine-2,3-dione
CID 4756739
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 44656452) is (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(CCC[n+]2cc[nH]c2)C(c2cccs2)/C1=C(\O)c1ccccc1.
What is the InChIKey of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is NYOSGGUCGBNIOX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19N3O3S/c25-19(15-6-2-1-3-7-15)17-18(16-8-4-13-28-16)24(21(27)20(17)26)11-5-10-23-12-9-22-14-23/h1-4,6-9,12-14,18H,5,10-11H2,(H,25,26)/p+1.
What are the key properties of (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 394.48 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 44656452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).