(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

C24H20ClNO4S — CID 108622196

IUPAC(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(C)cc(C)c2)C1c1cccs1
InChIInChI=1S/C24H20ClNO4S/c1-13-9-14(2)11-16(10-13)26-21(19-5-4-8-31-19)20(23(28)24(26)29)22(27)17-12-15(25)6-7-18(17)30-3/h4-12,21,27H,1-3H3/b22-20-
InChIKeyGIIJLCGGOYJPIQ-XDOYNYLZSA-N
MW453.95 g/mol
LogP5.65
Rot. Bonds4

About (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108622196) has the molecular formula C24H20ClNO4S and a molecular weight of 453.95 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108622196
Molecular FormulaC24H20ClNO4S
Molecular Weight453.95 g/mol
Exact Mass453.08
IUPAC Name(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(C)cc(C)c2)C1c1cccs1
InChIInChI=1S/C24H20ClNO4S/c1-13-9-14(2)11-16(10-13)26-21(19-5-4-8-31-19)20(23(28)24(26)29)22(27)17-12-15(25)6-7-18(17)30-3/h4-12,21,27H,1-3H3/b22-20-
InChIKeyGIIJLCGGOYJPIQ-XDOYNYLZSA-N
XLogP5.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.65
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-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623414
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623153
(4Z)-1-(4-chlorophenyl)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587686
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-ethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108587582
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721720
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(4-phenylmethoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721807
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108582023
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622289
2-methylpropyl 4-[(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-thiophen-2-ylpyrrolidin-1-yl]benzoate
CID 108722068
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623293
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721773

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108622196) is (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(Cl)cc1/C(O)=C1/C(=O)C(=O)N(c2cc(C)cc(C)c2)C1c1cccs1.
What is the InChIKey of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is GIIJLCGGOYJPIQ-XDOYNYLZSA-N. The full InChI is InChI=1S/C24H20ClNO4S/c1-13-9-14(2)11-16(10-13)26-21(19-5-4-8-31-19)20(23(28)24(26)29)22(27)17-12-15(25)6-7-18(17)30-3/h4-12,21,27H,1-3H3/b22-20-.
What are the key properties of (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 453.95 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108622196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).