3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide

C24H22N4O5S — CID 123205937

IUPAC3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C24H22N4O5S/c1-13-25-26-24(34-13)28-19(15-6-5-7-16(12-15)22(31)27(2)3)18(21(30)23(28)32)20(29)14-8-10-17(33-4)11-9-14/h5-12,18-19H,1-4H3
InChIKeySJKWDUNKTHCDIP-UHFFFAOYSA-N
MW478.53 g/mol
LogP2.71
Rot. Bonds6

About 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide

3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide (PubChem CID 123205937) has the molecular formula C24H22N4O5S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
PubChem CID123205937
Molecular FormulaC24H22N4O5S
Molecular Weight478.53 g/mol
Exact Mass478.13
IUPAC Name3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc(C(=O)N(C)C)c2)cc1
InChIInChI=1S/C24H22N4O5S/c1-13-25-26-24(34-13)28-19(15-6-5-7-16(12-15)22(31)27(2)3)18(21(30)23(28)32)20(29)14-8-10-17(33-4)11-9-14/h5-12,18-19H,1-4H3
InChIKeySJKWDUNKTHCDIP-UHFFFAOYSA-N
XLogP2.71
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

4-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123282988
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 123209083
5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747665
5-(4-tert-butylphenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747666
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 123577178
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
4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3383735
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-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 91896456
5-(3,4-dimethoxyphenyl)-4-(4-methoxybenzoyl)-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 58045228

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide (CID 123205937) is 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide is COc1ccc(C(=O)C2C(=O)C(=O)N(c3nnc(C)s3)C2c2cccc(C(=O)N(C)C)c2)cc1.
What is the InChIKey of 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is SJKWDUNKTHCDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O5S/c1-13-25-26-24(34-13)28-19(15-6-5-7-16(12-15)22(31)27(2)3)18(21(30)23(28)32)20(29)14-8-10-17(33-4)11-9-14/h5-12,18-19H,1-4H3.
What are the key properties of 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide?
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 478.53 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 123205937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).