4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C26H26N2O5S — CID 3379319

IUPAC4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(OCC)cc2)c1
InChIInChI=1S/C26H26N2O5S/c1-3-5-14-33-20-8-6-7-18(16-20)23(29)21-22(17-9-11-19(12-10-17)32-4-2)28(25(31)24(21)30)26-27-13-15-34-26/h6-13,15-16,22,29H,3-5,14H2,1-2H3
InChIKeyGPOSSRIRRNUXDI-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.35
Rot. Bonds9

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3379319) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3379319
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Name4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(OCC)cc2)c1
InChIInChI=1S/C26H26N2O5S/c1-3-5-14-33-20-8-6-7-18(16-20)23(29)21-22(17-9-11-19(12-10-17)32-4-2)28(25(31)24(21)30)26-27-13-15-34-26/h6-13,15-16,22,29H,3-5,14H2,1-2H3
InChIKeyGPOSSRIRRNUXDI-UHFFFAOYSA-N
XLogP5.35
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370868
5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374954
5-(4-tert-butylphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374958
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3372439
5-(3,4-dichlorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374951
4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3376407
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1337601
5-(2-fluorophenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3377928
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 5119702
4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3435764
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(3-phenoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 40920062

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3379319) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2ccc(OCC)cc2)c1.
What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GPOSSRIRRNUXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-3-5-14-33-20-8-6-7-18(16-20)23(29)21-22(17-9-11-19(12-10-17)32-4-2)28(25(31)24(21)30)26-27-13-15-34-26/h6-13,15-16,22,29H,3-5,14H2,1-2H3.
What are the key properties of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 478.57 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3379319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).