1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione

C26H20N2O5S — CID 3383739

IUPAC1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2)cc1
InChIInChI=1S/C26H20N2O5S/c1-32-17-10-8-16(9-11-17)23(29)21-22(15-6-4-3-5-7-15)28(25(31)24(21)30)26-27-19-13-12-18(33-2)14-20(19)34-26/h3-14,21-22H,1-2H3
InChIKeyFXRYSFSGKKYBJC-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.47
Rot. Bonds6

About 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione

1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 3383739) has the molecular formula C26H20N2O5S and a molecular weight of 472.52 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
PubChem CID3383739
Molecular FormulaC26H20N2O5S
Molecular Weight472.52 g/mol
Exact Mass472.11
IUPAC Name1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2)cc1
InChIInChI=1S/C26H20N2O5S/c1-32-17-10-8-16(9-11-17)23(29)21-22(15-6-4-3-5-7-15)28(25(31)24(21)30)26-27-19-13-12-18(33-2)14-20(19)34-26/h3-14,21-22H,1-2H3
InChIKeyFXRYSFSGKKYBJC-UHFFFAOYSA-N
XLogP4.47
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.47
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

4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3383735
1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 123918730
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 3444119
ethyl 2-[3-benzoyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4747489
4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3316398
4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3642407
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
5-(2,5-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-(furan-2-carbonyl)pyrrolidine-2,3-dione
CID 44510876
4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-3-(5-methylthiophene-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 58286173
4-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123282988

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione (CID 3383739) is 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione is COc1ccc(C(=O)C2C(=O)C(=O)N(c3nc4ccc(OC)cc4s3)C2c2ccccc2)cc1.
What is the InChIKey of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is FXRYSFSGKKYBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5S/c1-32-17-10-8-16(9-11-17)23(29)21-22(15-6-4-3-5-7-15)28(25(31)24(21)30)26-27-19-13-12-18(33-2)14-20(19)34-26/h3-14,21-22H,1-2H3.
What are the key properties of 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione?
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 472.52 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3383739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).