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

C24H24N2O5S — CID 91808224

IUPAC4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc2sc(N3C(=O)C(=O)C(C(=O)C(C)(C)C)C3c3ccccc3OC)nc2c1
InChIInChI=1S/C24H24N2O5S/c1-24(2,3)21(28)18-19(14-8-6-7-9-16(14)31-5)26(22(29)20(18)27)23-25-15-12-13(30-4)10-11-17(15)32-23/h6-12,18-19H,1-5H3
InChIKeyYNAIYBFLAHWADJ-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.20
Rot. Bonds5

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

4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 91808224) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID91808224
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccc2sc(N3C(=O)C(=O)C(C(=O)C(C)(C)C)C3c3ccccc3OC)nc2c1
InChIInChI=1S/C24H24N2O5S/c1-24(2,3)21(28)18-19(14-8-6-7-9-16(14)31-5)26(22(29)20(18)27)23-25-15-12-13(30-4)10-11-17(15)32-23/h6-12,18-19H,1-5H3
InChIKeyYNAIYBFLAHWADJ-UHFFFAOYSA-N
XLogP4.20
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 91808224) is 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccc2sc(N3C(=O)C(=O)C(C(=O)C(C)(C)C)C3c3ccccc3OC)nc2c1.
What is the InChIKey of 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is YNAIYBFLAHWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-24(2,3)21(28)18-19(14-8-6-7-9-16(14)31-5)26(22(29)20(18)27)23-25-15-12-13(30-4)10-11-17(15)32-23/h6-12,18-19H,1-5H3.
What are the key properties of 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 452.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropanoyl)-1-(5-methoxy-1,3-benzothiazol-2-yl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91808224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).