1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C23H22N2O4S — CID 123425975

IUPAC1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C23H22N2O4S/c1-23(2,3)20(27)17-18(13-9-5-7-11-15(13)29-4)25(21(28)19(17)26)22-24-14-10-6-8-12-16(14)30-22/h5-12,17-18H,1-4H3
InChIKeySGERBTDWDVSRIB-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.19
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 123425975) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID123425975
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1nc2ccccc2s1
InChIInChI=1S/C23H22N2O4S/c1-23(2,3)20(27)17-18(13-9-5-7-11-15(13)29-4)25(21(28)19(17)26)22-24-14-10-6-8-12-16(14)30-22/h5-12,17-18H,1-4H3
InChIKeySGERBTDWDVSRIB-UHFFFAOYSA-N
XLogP4.19
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.19
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'}

Analyze 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 58045266
4-(2,2-dimethylpropanoyl)-1-[4-(furan-3-yl)phenyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 91808243
5-(1,3-benzothiazol-2-yl)-3-tert-butyl-4-(2-methoxyphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 58045167
(5R)-1-(1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 41033316
dimethyl 1-(1,3-benzothiazol-2-yl)-4-methoxy-5-oxo-2H-pyrrole-2,3-dicarboxylate
CID 139222059
1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 123918730
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 3383739
2-[2-[3-(2,2-dimethylpropanoyl)-1-[4-(1,2-oxazol-3-yl)phenyl]-4,5-dioxopyrrolidin-2-yl]phenoxy]acetamide
CID 91808290
5-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-(furan-2-carbonyl)pyrrolidine-2,3-dione
CID 44510876
2-[2-[3-(2,2-dimethylpropanoyl)-4,5-dioxo-1-(4-thiophen-3-ylphenyl)pyrrolidin-2-yl]phenoxy]acetic acid
CID 91808269
(4S)-1-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)-3-methyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136807101
2-(1,3-benzothiazol-2-yl)-1-(2,3-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4901707

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 123425975) is 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1C(C(=O)C(C)(C)C)C(=O)C(=O)N1c1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is SGERBTDWDVSRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-23(2,3)20(27)17-18(13-9-5-7-11-15(13)29-4)25(21(28)19(17)26)22-24-14-10-6-8-12-16(14)30-22/h5-12,17-18H,1-4H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 422.51 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123425975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).