(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C21H17N3O5S — CID 98356928

IUPAC(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1
InChIInChI=1S/C21H17N3O5S/c1-28-13-5-6-14(15(10-13)29-2)18(25)16-17(12-4-3-7-22-11-12)24(20(27)19(16)26)21-23-8-9-30-21/h3-11,17,25H,1-2H3/b18-16+/t17-/m0/s1
InChIKeyNGWYNTXXHMBFQD-HVESIFNPSA-N
MW423.45 g/mol
LogP3.18
Rot. Bonds5

About (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98356928) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID98356928
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1
InChIInChI=1S/C21H17N3O5S/c1-28-13-5-6-14(15(10-13)29-2)18(25)16-17(12-4-3-7-22-11-12)24(20(27)19(16)26)21-23-8-9-30-21/h3-11,17,25H,1-2H3/b18-16+/t17-/m0/s1
InChIKeyNGWYNTXXHMBFQD-HVESIFNPSA-N
XLogP3.18
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3369177
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628442
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2,4-dimethylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630249
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-naphthalen-1-yl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591695
(4Z)-1-(2,4-difluorophenyl)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630510
(4E)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(6-methyl-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108592651
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
(4Z)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(3-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628423
(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108633563
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370866
(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98358602
(4E)-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-1-(4-fluorophenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628938

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 98356928) is (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1.
What is the InChIKey of (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is NGWYNTXXHMBFQD-HVESIFNPSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-28-13-5-6-14(15(10-13)29-2)18(25)16-17(12-4-3-7-22-11-12)24(20(27)19(16)26)21-23-8-9-30-21/h3-11,17,25H,1-2H3/b18-16+/t17-/m0/s1.
What are the key properties of (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
(4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 423.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5S)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98356928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).