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

C24H26N3O4S+ — CID 44657516

IUPAC(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)cc1
InChIInChI=1S/C24H25N3O4S/c1-2-14-31-18-8-6-17(7-9-18)22(28)20-21(19-5-3-15-32-19)27(24(30)23(20)29)12-4-11-26-13-10-25-16-26/h3,5-10,13,15-16,21H,2,4,11-12,14H2,1H3,(H,28,29)/p+1
InChIKeyGGNBTNMMKGFJTN-UHFFFAOYSA-O
MW452.56 g/mol
LogP3.66
Rot. Bonds9

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

(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 44657516) has the molecular formula C24H26N3O4S+ and a molecular weight of 452.56 g/mol. Its IUPAC name is (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID44657516
Molecular FormulaC24H26N3O4S+
Molecular Weight452.56 g/mol
Exact Mass452.16
IUPAC Name(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)cc1
InChIInChI=1S/C24H25N3O4S/c1-2-14-31-18-8-6-17(7-9-18)22(28)20-21(19-5-3-15-32-19)27(24(30)23(20)29)12-4-11-26-13-10-25-16-26/h3,5-10,13,15-16,21H,2,4,11-12,14H2,1H3,(H,28,29)/p+1
InChIKeyGGNBTNMMKGFJTN-UHFFFAOYSA-O
XLogP3.66
TPSA86.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.66
H-Bond Donors ≤ 52
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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
(4E)-4-[hydroxy(phenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 44656452
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 44659844
4-[(4-fluorophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(4-propoxyphenyl)pyrrolidine-2,3-dione
CID 4274823
5-(2-fluorophenyl)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]pyrrolidine-2,3-dione
CID 3909755
4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-phenylethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3406261
(4E)-1-[2-(diethylamino)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 18812061
(4Z)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-(2-propan-2-yloxyethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108621984
(4Z)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy-(4-propoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108588588
(4E)-4-[(4-bromophenyl)-hydroxymethylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 44655275
(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
(E)-[1-[3-(1H-imidazol-3-ium-3-yl)propyl]-4,5-dioxo-2-thiophen-2-ylpyrrolidin-3-ylidene]-phenylmethanolate
CID 6060009

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 44657516) is (4E)-4-[hydroxy-(4-propoxyphenyl)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-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCC[n+]3cc[nH]c3)C2c2cccs2)cc1.
What is the InChIKey of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is GGNBTNMMKGFJTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O4S/c1-2-14-31-18-8-6-17(7-9-18)22(28)20-21(19-5-3-15-32-19)27(24(30)23(20)29)12-4-11-26-13-10-25-16-26/h3,5-10,13,15-16,21H,2,4,11-12,14H2,1H3,(H,28,29)/p+1.
What are the key properties of (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 452.56 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[hydroxy-(4-propoxyphenyl)methylidene]-1-[3-(1H-imidazol-3-ium-3-yl)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 44657516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).