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

C24H19ClN2O5S — CID 3571820

IUPAC1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN2O5S/c1-12-22(13(2)28)33-24(26-12)27-19(14-4-8-16(25)9-5-14)18(21(30)23(27)31)20(29)15-6-10-17(32-3)11-7-15/h4-11,19,29H,1-3H3
InChIKeyQPYTYNDECXEACJ-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.94
Rot. Bonds5

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

1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3571820) has the molecular formula C24H19ClN2O5S and a molecular weight of 482.95 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID3571820
Molecular FormulaC24H19ClN2O5S
Molecular Weight482.95 g/mol
Exact Mass482.07
IUPAC Name1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClN2O5S/c1-12-22(13(2)28)33-24(26-12)27-19(14-4-8-16(25)9-5-14)18(21(30)23(27)31)20(29)15-6-10-17(32-3)11-7-15/h4-11,19,29H,1-3H3
InChIKeyQPYTYNDECXEACJ-UHFFFAOYSA-N
XLogP4.94
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.94
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

(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)-5-(4-butoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 4232216
(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
methyl 2-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-methylphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 126958536
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 4172191
methyl 2-[(2R)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 987221
(4Z)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 23761853
methyl 2-[3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 3861828
(5R)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 41040157
methyl 2-[2-(4-chlorophenyl)-3-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4698679
(5S)-1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 34063639
ethyl 2-[(2R)-3-[(4-butoxyphenyl)-hydroxymethylidene]-2-(4-chlorophenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 98128521

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 3571820) is 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(c3nc(C)c(C(C)=O)s3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is QPYTYNDECXEACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O5S/c1-12-22(13(2)28)33-24(26-12)27-19(14-4-8-16(25)9-5-14)18(21(30)23(27)31)20(29)15-6-10-17(32-3)11-7-15/h4-11,19,29H,1-3H3.
What are the key properties of 1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione?
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-5-(4-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 482.95 g/mol, XLogP of 4.94, 5 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-chlorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3571820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).