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

C21H15Cl2N3O4S — CID 4747665

IUPAC5-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H15Cl2N3O4S/c1-10-24-25-21(31-10)26-17(12-5-8-14(22)15(23)9-12)16(19(28)20(26)29)18(27)11-3-6-13(30-2)7-4-11/h3-9,16-17H,1-2H3
InChIKeyKFQNGXZKWNRLKY-UHFFFAOYSA-N
MW476.34 g/mol
LogP4.32
Rot. Bonds5

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

5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 4747665) has the molecular formula C21H15Cl2N3O4S and a molecular weight of 476.34 g/mol. Its IUPAC name is 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID4747665
Molecular FormulaC21H15Cl2N3O4S
Molecular Weight476.34 g/mol
Exact Mass475.02
IUPAC Name5-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)cc1
InChIInChI=1S/C21H15Cl2N3O4S/c1-10-24-25-21(31-10)26-17(12-5-8-14(22)15(23)9-12)16(19(28)20(26)29)18(27)11-3-6-13(30-2)7-4-11/h3-9,16-17H,1-2H3
InChIKeyKFQNGXZKWNRLKY-UHFFFAOYSA-N
XLogP4.32
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.34
LogP ≤ 54.32
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-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747666
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
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 123209083
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
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
4-(4-fluorobenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4747601
5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 123791406
5-(3,4-dimethoxyphenyl)-4-(4-methoxybenzoyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 58045228
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 3383739
4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3383735

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 4747665) is 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(3,4-dichlorophenyl)-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(Cl)c(Cl)c2)cc1.
What is the InChIKey of 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is KFQNGXZKWNRLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4S/c1-10-24-25-21(31-10)26-17(12-5-8-14(22)15(23)9-12)16(19(28)20(26)29)18(27)11-3-6-13(30-2)7-4-11/h3-9,16-17H,1-2H3.
What are the key properties of 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 476.34 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4747665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).