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

C23H19N3O4S — CID 4736604

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(C)cc2)nc1C
InChIInChI=1S/C23H19N3O4S/c1-12-4-6-15(7-5-12)18-17(19(28)16-8-10-24-11-9-16)20(29)22(30)26(18)23-25-13(2)21(31-23)14(3)27/h4-11,18,28H,1-3H3
InChIKeyHXWHNGCWQPPCQS-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.98
Rot. Bonds4

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (PubChem CID 4736604) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
PubChem CID4736604
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
SMILESCC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(C)cc2)nc1C
InChIInChI=1S/C23H19N3O4S/c1-12-4-6-15(7-5-12)18-17(19(28)16-8-10-24-11-9-16)20(29)22(30)26(18)23-25-13(2)21(31-23)14(3)27/h4-11,18,28H,1-3H3
InChIKeyHXWHNGCWQPPCQS-UHFFFAOYSA-N
XLogP3.98
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.98
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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
CID 3484403
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27301079
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6295819
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3463624
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 3571820
ethyl 2-[(2S)-3-[hydroxy-(4-methylphenyl)methylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 984681
4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4736613
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 5194268
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536
methyl 2-[3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3735799
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4232216
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4736618

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione (CID 4736604) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(C)cc2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
The InChIKey is HXWHNGCWQPPCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-12-4-6-15(7-5-12)18-17(19(28)16-8-10-24-11-9-16)20(29)22(30)26(18)23-25-13(2)21(31-23)14(3)27/h4-11,18,28H,1-3H3.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.49 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4736604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).