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

C25H24N2O7S — CID 3372439

IUPAC4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C25H24N2O7S/c1-5-34-16-8-6-7-14(11-16)21(28)19-20(27(24(30)22(19)29)25-26-9-10-35-25)15-12-17(31-2)23(33-4)18(13-15)32-3/h6-13,20,28H,5H2,1-4H3
InChIKeyPMPHFSLFIFUORS-UHFFFAOYSA-N
MW496.54 g/mol
LogP4.19
Rot. Bonds8

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

4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3372439) has the molecular formula C25H24N2O7S and a molecular weight of 496.54 g/mol. Its IUPAC name is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
PubChem CID3372439
Molecular FormulaC25H24N2O7S
Molecular Weight496.54 g/mol
Exact Mass496.13
IUPAC Name4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
SMILESCCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cc(OC)c(OC)c(OC)c2)c1
InChIInChI=1S/C25H24N2O7S/c1-5-34-16-8-6-7-14(11-16)21(28)19-20(27(24(30)22(19)29)25-26-9-10-35-25)15-12-17(31-2)23(33-4)18(13-15)32-3/h6-13,20,28H,5H2,1-4H3
InChIKeyPMPHFSLFIFUORS-UHFFFAOYSA-N
XLogP4.19
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3376407
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370868
4-[(3-butoxyphenyl)-hydroxymethylidene]-5-(4-ethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3379319
1-(6-chloro-1,3-benzothiazol-2-yl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 5229271
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370866
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3369177
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-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3367724
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
5-(3,4-diethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 4628615
(5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1337601
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1372376

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 3372439) is 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is CCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cc(OC)c(OC)c(OC)c2)c1.
What is the InChIKey of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is PMPHFSLFIFUORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7S/c1-5-34-16-8-6-7-14(11-16)21(28)19-20(27(24(30)22(19)29)25-26-9-10-35-25)15-12-17(31-2)23(33-4)18(13-15)32-3/h6-13,20,28H,5H2,1-4H3.
What are the key properties of 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 496.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3372439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).