(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione

C20H20N2O5S — CID 108624382

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C20H20N2O5S/c1-2-3-4-11-21-17(15-6-5-12-28-15)16(19(24)20(21)25)18(23)13-7-9-14(10-8-13)22(26)27/h5-10,12,17,23H,2-4,11H2,1H3/b18-16-
InChIKeyHPNHLCBVFJYCSE-VLGSPTGOSA-N
MW400.46 g/mol
LogP4.27
Rot. Bonds7

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624382) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108624382
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1
InChIInChI=1S/C20H20N2O5S/c1-2-3-4-11-21-17(15-6-5-12-28-15)16(19(24)20(21)25)18(23)13-7-9-14(10-8-13)22(26)27/h5-10,12,17,23H,2-4,11H2,1H3/b18-16-
InChIKeyHPNHLCBVFJYCSE-VLGSPTGOSA-N
XLogP4.27
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4E,5R)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329836
(4E,5S)-1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98329838
1-hexadecyl-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 3726593
(4Z)-1-butyl-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624213
(4E,5R)-1-butyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98335433
(4Z)-1-butyl-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624232
(5R)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 129374257
(4E,5S)-1-hexyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98330522
(4E,5S)-5-(2-fluorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98067211
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108624350
(4E,5S)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 98397794
(4Z)-5-(4-chlorophenyl)-1-hexadecyl-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 128963275

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624382) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione is CCCCCN1C(=O)C(=O)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1c1cccs1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is HPNHLCBVFJYCSE-VLGSPTGOSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-2-3-4-11-21-17(15-6-5-12-28-15)16(19(24)20(21)25)18(23)13-7-9-14(10-8-13)22(26)27/h5-10,12,17,23H,2-4,11H2,1H3/b18-16-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 400.46 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-pentyl-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).