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

C22H17N3O4S — CID 3257598

IUPAC4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nccs2)c1
InChIInChI=1S/C22H17N3O4S/c1-2-11-29-16-5-3-4-15(13-16)18-17(19(26)14-6-8-23-9-7-14)20(27)21(28)25(18)22-24-10-12-30-22/h2-10,12-13,18,26H,1,11H2
InChIKeyGSVNAIAGJSLNQW-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.73
Rot. Bonds6

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

4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3257598) has the molecular formula C22H17N3O4S and a molecular weight of 419.46 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3257598
Molecular FormulaC22H17N3O4S
Molecular Weight419.46 g/mol
Exact Mass419.09
IUPAC Name4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
SMILESC=CCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nccs2)c1
InChIInChI=1S/C22H17N3O4S/c1-2-11-29-16-5-3-4-15(13-16)18-17(19(26)14-6-8-23-9-7-14)20(27)21(28)25(18)22-24-10-12-30-22/h2-10,12-13,18,26H,1,11H2
InChIKeyGSVNAIAGJSLNQW-UHFFFAOYSA-N
XLogP3.73
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.73
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 6170356
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3553695
(4E,5R)-5-(2-fluorophenyl)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 98189525
(4Z)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 51048289
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
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-phenyl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370868
(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 6122052
4-[hydroxy(pyridin-4-yl)methylidene]-1-(3-methoxypropyl)-5-(3-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
CID 3259381
4-[hydroxy-(3-propoxyphenyl)methylidene]-5-pyridin-3-yl-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3153252
(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-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
CID 3370866

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 3257598) is 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is C=CCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nccs2)c1.
What is the InChIKey of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GSVNAIAGJSLNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S/c1-2-11-29-16-5-3-4-15(13-16)18-17(19(26)14-6-8-23-9-7-14)20(27)21(28)25(18)22-24-10-12-30-22/h2-10,12-13,18,26H,1,11H2.
What are the key properties of 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?
4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 419.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-prop-2-enoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3257598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).