4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione

C25H24N2O4S — CID 123785757

IUPAC4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H24N2O4S/c1-25(2,3)22(29)19-20(17-7-5-6-8-18(17)31-4)27(24(30)21(19)28)16-11-9-15(10-12-16)23-26-13-14-32-23/h5-14,19-20H,1-4H3
InChIKeyUFNNAHFYCAATGT-UHFFFAOYSA-N
MW448.54 g/mol
LogP4.71
Rot. Bonds5

About 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione

4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione (PubChem CID 123785757) has the molecular formula C25H24N2O4S and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione
PubChem CID123785757
Molecular FormulaC25H24N2O4S
Molecular Weight448.54 g/mol
Exact Mass448.15
IUPAC Name4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2nccs2)cc1
InChIInChI=1S/C25H24N2O4S/c1-25(2,3)22(29)19-20(17-7-5-6-8-18(17)31-4)27(24(30)21(19)28)16-11-9-15(10-12-16)23-26-13-14-32-23/h5-14,19-20H,1-4H3
InChIKeyUFNNAHFYCAATGT-UHFFFAOYSA-N
XLogP4.71
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 91808243
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-2-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
CID 91808268
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
CID 91808269
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 123425975
(5S)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808344
(5R)-5-(2-methoxyphenyl)-4-(2-methylpropanoyl)-1-(4-thiophen-3-ylphenyl)pyrrolidine-2,3-dione
CID 91808343
4-(2,2-dimethylpropanoyl)-5-[2-(2-hydroxyethoxy)phenyl]-1-(4-methylsulfanylphenyl)pyrrolidine-2,3-dione
CID 91808247
2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 91808290
4-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-5-[2-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
CID 91808211
1-(4-fluorophenyl)-5-(2-methoxyphenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 123469121
4-(2,2-dimethylpropanoyl)-5-[2-(methoxymethyl)phenyl]-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]pyrrolidine-2,3-dione
CID 91808230
4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-[2-(2-hydroxyethoxy)-3-pyridinyl]pyrrolidine-2,3-dione
CID 91808309

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione (CID 123785757) is 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione is COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1ccc(-c2nccs2)cc1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione?
The InChIKey is UFNNAHFYCAATGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4S/c1-25(2,3)22(29)19-20(17-7-5-6-8-18(17)31-4)27(24(30)21(19)28)16-11-9-15(10-12-16)23-26-13-14-32-23/h5-14,19-20H,1-4H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 448.54 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)-1-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 123785757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).