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

C22H16BrN3O4S — CID 3484403

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(Br)cc2)nc1C
InChIInChI=1S/C22H16BrN3O4S/c1-11-20(12(2)27)31-22(25-11)26-17(13-3-5-15(23)6-4-13)16(19(29)21(26)30)18(28)14-7-9-24-10-8-14/h3-10,17,28H,1-2H3
InChIKeyFOKQOJOUMUTHHI-UHFFFAOYSA-N
MW498.36 g/mol
LogP4.44
Rot. Bonds4

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3484403) has the molecular formula C22H16BrN3O4S and a molecular weight of 498.36 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
PubChem CID3484403
Molecular FormulaC22H16BrN3O4S
Molecular Weight498.36 g/mol
Exact Mass497.00
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
SMILESCC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(Br)cc2)nc1C
InChIInChI=1S/C22H16BrN3O4S/c1-11-20(12(2)27)31-22(25-11)26-17(13-3-5-15(23)6-4-13)16(19(29)21(26)30)18(28)14-7-9-24-10-8-14/h3-10,17,28H,1-2H3
InChIKeyFOKQOJOUMUTHHI-UHFFFAOYSA-N
XLogP4.44
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.36
LogP ≤ 54.44
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)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4736604
(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
(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
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
5-(4-bromophenyl)-1-(4,5-dimethyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 3424954
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
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(5-bromo-2-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6182570
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4232216
methyl 2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 5162167
(4E)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6115744
prop-2-enyl 2-[2-(4-chlorophenyl)-3-[hydroxy(pyridin-4-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4736577

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 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) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccncc3)C2c2ccc(Br)cc2)nc1C.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is FOKQOJOUMUTHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O4S/c1-11-20(12(2)27)31-22(25-11)26-17(13-3-5-15(23)6-4-13)16(19(29)21(26)30)18(28)14-7-9-24-10-8-14/h3-10,17,28H,1-2H3.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 498.36 g/mol, XLogP of 4.44, 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)-5-(4-bromophenyl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3484403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).