5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C25H25N3O4S — CID 4747666

IUPAC5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-14-26-27-24(33-14)28-20(15-6-10-17(11-7-15)25(2,3)4)19(22(30)23(28)31)21(29)16-8-12-18(32-5)13-9-16/h6-13,19-20H,1-5H3
InChIKeyDPSRLDAIGDWSSN-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.31
Rot. Bonds5

About 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4747666) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID4747666
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C25H25N3O4S/c1-14-26-27-24(33-14)28-20(15-6-10-17(11-7-15)25(2,3)4)19(22(30)23(28)31)21(29)16-8-12-18(32-5)13-9-16/h6-13,19-20H,1-5H3
InChIKeyDPSRLDAIGDWSSN-UHFFFAOYSA-N
XLogP4.31
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.31
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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Related Compounds

5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 123791406
4-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123282988
4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 123577178
5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747665
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 123209083
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123205937
4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 91896456
3-hydroxy-5-(4-hydroxyphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 70809494
4-(4-fluorobenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4747601
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 3383739
ethyl 2-[3-benzoyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4747489

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 4747666) is 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is DPSRLDAIGDWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-14-26-27-24(33-14)28-20(15-6-10-17(11-7-15)25(2,3)4)19(22(30)23(28)31)21(29)16-8-12-18(32-5)13-9-16/h6-13,19-20H,1-5H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 463.56 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4747666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).