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

C23H18N2O5S — CID 108622756

IUPAC(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccs2)c1
InChIInChI=1S/C23H18N2O5S/c1-13-8-9-14(2)17(11-13)24-20(18-7-4-10-31-18)19(22(27)23(24)28)21(26)15-5-3-6-16(12-15)25(29)30/h3-12,20,26H,1-2H3/b21-19-
InChIKeyTYEZRNASYXZTDN-VZCXRCSSSA-N
MW434.47 g/mol
LogP4.90
Rot. Bonds4

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

(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622756) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622756
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccs2)c1
InChIInChI=1S/C23H18N2O5S/c1-13-8-9-14(2)17(11-13)24-20(18-7-4-10-31-18)19(22(27)23(24)28)21(26)15-5-3-6-16(12-15)25(29)30/h3-12,20,26H,1-2H3/b21-19-
InChIKeyTYEZRNASYXZTDN-VZCXRCSSSA-N
XLogP4.90
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108723028
2-methylpropyl 4-[(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722106
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4E)-4-[(5-tert-butyl-2-methylphenyl)-hydroxymethylidene]-1-(2,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622781
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623004
(4Z)-1-(2-hydroxy-5-methylphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623192
(4Z)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622325
(4Z)-4-[(4-chloro-3-methoxyphenyl)-hydroxymethylidene]-1-(5-chloro-2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587500
(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623264
(4Z)-1-(2,3-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622849
(4Z)-4-[hydroxy-(3-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-pyridin-2-ylpyrrolidine-2,3-dione
CID 108626443
(4Z)-1-(3-chlorophenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-methylthiophen-2-yl)pyrrolidine-2,3-dione
CID 108610715

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622756) is (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is Cc1ccc(C)c(N2C(=O)C(=O)/C(=C(\O)c3cccc([N+](=O)[O-])c3)C2c2cccs2)c1.
What is the InChIKey of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is TYEZRNASYXZTDN-VZCXRCSSSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-13-8-9-14(2)17(11-13)24-20(18-7-4-10-31-18)19(22(27)23(24)28)21(26)15-5-3-6-16(12-15)25(29)30/h3-12,20,26H,1-2H3/b21-19-.
What are the key properties of (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 434.47 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,5-dimethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).