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

C25H23NO4S — CID 108623293

IUPAC(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C)cc2C)C1c1cccs1
InChIInChI=1S/C25H23NO4S/c1-14-7-9-18(16(3)12-14)26-22(20-6-5-11-31-20)21(24(28)25(26)29)23(27)17-13-15(2)8-10-19(17)30-4/h5-13,22,27H,1-4H3/b23-21-
InChIKeyJTZCYJWERJWBGL-LNVKXUELSA-N
MW433.53 g/mol
LogP5.31
Rot. Bonds4

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

(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108623293) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
PubChem CID108623293
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C)cc2C)C1c1cccs1
InChIInChI=1S/C25H23NO4S/c1-14-7-9-18(16(3)12-14)26-22(20-6-5-11-31-20)21(24(28)25(26)29)23(27)17-13-15(2)8-10-19(17)30-4/h5-13,22,27H,1-4H3/b23-21-
InChIKeyJTZCYJWERJWBGL-LNVKXUELSA-N
XLogP5.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.31
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

(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623262
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623414
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-(4-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622597
(4Z)-4-[hydroxy-(2-methoxyphenyl)methylidene]-1-(2-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623413
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(2-hydroxy-5-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623153
(4Z)-1-(2,3-dimethylphenyl)-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622835
(4Z)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108721773
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(2-methoxyphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623074
(4Z)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-1-(3,5-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622196
(4E)-4-[(5-tert-butyl-2-methoxyphenyl)-hydroxymethylidene]-1-(3-methylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108622289
(4Z)-1-(2,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623264
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 108623258

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108623293) is (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is COc1ccc(C)cc1/C(O)=C1/C(=O)C(=O)N(c2ccc(C)cc2C)C1c1cccs1.
What is the InChIKey of (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
The InChIKey is JTZCYJWERJWBGL-LNVKXUELSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-14-7-9-18(16(3)12-14)26-22(20-6-5-11-31-20)21(24(28)25(26)29)23(27)17-13-15(2)8-10-19(17)30-4/h5-13,22,27H,1-4H3/b23-21-.
What are the key properties of (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?
(4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 433.53 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(2,4-dimethylphenyl)-4-[hydroxy-(2-methoxy-5-methylphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108623293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).