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

C25H24N2O6S — CID 3374408

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H24N2O6S/c1-5-33-17-9-6-15(7-10-17)22(29)20-21(16-8-11-18(28)19(12-16)32-4)27(24(31)23(20)30)25-26-13(2)14(3)34-25/h6-12,21,28-29H,5H2,1-4H3
InChIKeyUYWKCNLFYDZTEY-UHFFFAOYSA-N
MW480.54 g/mol
LogP4.50
Rot. Bonds6

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

1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3374408) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3374408
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(O)c(OC)c2)cc1
InChIInChI=1S/C25H24N2O6S/c1-5-33-17-9-6-15(7-10-17)22(29)20-21(16-8-11-18(28)19(12-16)32-4)27(24(31)23(20)30)25-26-13(2)14(3)34-25/h6-12,21,28-29H,5H2,1-4H3
InChIKeyUYWKCNLFYDZTEY-UHFFFAOYSA-N
XLogP4.50
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 34063639
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 98374244
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983925
(5S)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
CID 40983921
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 4035743
(4E,5S)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98387548
(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 6289635
methyl 2-[(3E)-3-[(3-ethoxyphenyl)-hydroxymethylidene]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6290173
5-(3-ethoxy-4-hydroxyphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3484755
5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3414555
(4E)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-5-(3-ethoxyphenyl)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
CID 18828942
ethyl 2-[(2R)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 40959456

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione (CID 3374408) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C)s3)C2c2ccc(O)c(OC)c2)cc1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is UYWKCNLFYDZTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6S/c1-5-33-17-9-6-15(7-10-17)22(29)20-21(16-8-11-18(28)19(12-16)32-4)27(24(31)23(20)30)25-26-13(2)14(3)34-25/h6-12,21,28-29H,5H2,1-4H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 480.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-hydroxy-3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3374408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).