5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

C26H27N3O5S — CID 123791406

IUPAC5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)C(C(=O)c3ccc(OCCO)cc3)C2c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C26H27N3O5S/c1-15-27-28-25(35-15)29-21(16-5-9-18(10-6-16)26(2,3)4)20(23(32)24(29)33)22(31)17-7-11-19(12-8-17)34-14-13-30/h5-12,20-21,30H,13-14H2,1-4H3
InChIKeyZVYLXXBKRRPVJD-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.67
Rot. Bonds7

About 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione

5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 123791406) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID123791406
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
SMILESCc1nnc(N2C(=O)C(=O)C(C(=O)c3ccc(OCCO)cc3)C2c2ccc(C(C)(C)C)cc2)s1
InChIInChI=1S/C26H27N3O5S/c1-15-27-28-25(35-15)29-21(16-5-9-18(10-6-16)26(2,3)4)20(23(32)24(29)33)22(31)17-7-11-19(12-8-17)34-14-13-30/h5-12,20-21,30H,13-14H2,1-4H3
InChIKeyZVYLXXBKRRPVJD-UHFFFAOYSA-N
XLogP3.67
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-(4-methoxybenzoyl)-5-[4-(methoxymethyl)phenyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 123577178
4-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123282988
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747665
4-(4-methylbenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 91896456
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 123209083
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-butoxyphenyl)-hydroxymethylidene]-5-(4-tert-butylphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 3799604
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123205937
(4Z)-5-(4-tert-butylphenyl)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 23992959
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 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione (CID 123791406) is 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-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-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is Cc1nnc(N2C(=O)C(=O)C(C(=O)c3ccc(OCCO)cc3)C2c2ccc(C(C)(C)C)cc2)s1.
What is the InChIKey of 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is ZVYLXXBKRRPVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-15-27-28-25(35-15)29-21(16-5-9-18(10-6-16)26(2,3)4)20(23(32)24(29)33)22(31)17-7-11-19(12-8-17)34-14-13-30/h5-12,20-21,30H,13-14H2,1-4H3.
What are the key properties of 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione?
5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 493.59 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-4-[4-(2-hydroxyethoxy)benzoyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).