4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C23H21N3O5S — CID 123577178

IUPAC4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOCc1ccc(C2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C23H21N3O5S/c1-13-24-25-23(32-13)26-19(15-6-4-14(5-7-15)12-30-2)18(21(28)22(26)29)20(27)16-8-10-17(31-3)11-9-16/h4-11,18-19H,12H2,1-3H3
InChIKeyDIOZQNKTFQMERL-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.16
Rot. Bonds7

About 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 123577178) has the molecular formula C23H21N3O5S and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID123577178
Molecular FormulaC23H21N3O5S
Molecular Weight451.50 g/mol
Exact Mass451.12
IUPAC Name4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOCc1ccc(C2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1
InChIInChI=1S/C23H21N3O5S/c1-13-24-25-23(32-13)26-19(15-6-4-14(5-7-15)12-30-2)18(21(28)22(26)29)20(27)16-8-10-17(31-3)11-9-16/h4-11,18-19H,12H2,1-3H3
InChIKeyDIOZQNKTFQMERL-UHFFFAOYSA-N
XLogP3.16
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.16
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

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
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
5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 123791406
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
ethyl 2-[3-benzoyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4747489
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-prop-2-enoxyphenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 91896348
4-(4-fluorobenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 4747601

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 123577178) is 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is COCc1ccc(C2C(C(=O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1.
What is the InChIKey of 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is DIOZQNKTFQMERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S/c1-13-24-25-23(32-13)26-19(15-6-4-14(5-7-15)12-30-2)18(21(28)22(26)29)20(27)16-8-10-17(31-3)11-9-16/h4-11,18-19H,12H2,1-3H3.
What are the key properties of 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 451.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123577178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).