4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C24H23N3O3S — CID 91896456

IUPAC4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-13(2)16-9-11-17(12-10-16)20-19(21(28)18-7-5-14(3)6-8-18)22(29)23(30)27(20)24-26-25-15(4)31-24/h5-13,19-20H,1-4H3
InChIKeyQAADJGLUEXTTND-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.43
Rot. Bonds5

About 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 91896456) has the molecular formula C24H23N3O3S and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
PubChem CID91896456
Molecular FormulaC24H23N3O3S
Molecular Weight433.53 g/mol
Exact Mass433.15
IUPAC Name4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
SMILESCc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C24H23N3O3S/c1-13(2)16-9-11-17(12-10-16)20-19(21(28)18-7-5-14(3)6-8-18)22(29)23(30)27(20)24-26-25-15(4)31-24/h5-13,19-20H,1-4H3
InChIKeyQAADJGLUEXTTND-UHFFFAOYSA-N
XLogP4.43
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 91896456) is 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is Cc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
The InChIKey is QAADJGLUEXTTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S/c1-13(2)16-9-11-17(12-10-16)20-19(21(28)18-7-5-14(3)6-8-18)22(29)23(30)27(20)24-26-25-15(4)31-24/h5-13,19-20H,1-4H3.
What are the key properties of 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?
4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 433.53 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 91896456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).