4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C20H15N3O4S — CID 3369177

IUPAC4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccnc2)c1
InChIInChI=1S/C20H15N3O4S/c1-27-14-6-2-4-12(10-14)17(24)15-16(13-5-3-7-21-11-13)23(19(26)18(15)25)20-22-8-9-28-20/h2-11,16,24H,1H3
InChIKeyJZZHELCCEAAFEX-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.17
Rot. Bonds4

About 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3369177) has the molecular formula C20H15N3O4S and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3369177
Molecular FormulaC20H15N3O4S
Molecular Weight393.42 g/mol
Exact Mass393.08
IUPAC Name4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccnc2)c1
InChIInChI=1S/C20H15N3O4S/c1-27-14-6-2-4-12(10-14)17(24)15-16(13-5-3-7-21-11-13)23(19(26)18(15)25)20-22-8-9-28-20/h2-11,16,24H,1H3
InChIKeyJZZHELCCEAAFEX-UHFFFAOYSA-N
XLogP3.17
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
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]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98356928
5-(4-tert-butylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3367724
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370868
4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3372439
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(3-propoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 18828916
4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 3376407
(4E)-1-(3-chloro-2-methylphenyl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591368
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 1372376
5-(4-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3374954
(4E)-1-(3-ethoxyphenyl)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108590726

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3369177) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(c3nccs3)C2c2cccnc2)c1.
What is the InChIKey of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is JZZHELCCEAAFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4S/c1-27-14-6-2-4-12(10-14)17(24)15-16(13-5-3-7-21-11-13)23(19(26)18(15)25)20-22-8-9-28-20/h2-11,16,24H,1H3.
What are the key properties of 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 393.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3369177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).