4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

C26H20N2O3S — CID 3316398

IUPAC4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(C)c2nc(N3C(=O)C(=O)C(C(=O)c4ccccc4)C3c3ccccc3)sc2c1
InChIInChI=1S/C26H20N2O3S/c1-15-13-16(2)21-19(14-15)32-26(27-21)28-22(17-9-5-3-6-10-17)20(24(30)25(28)31)23(29)18-11-7-4-8-12-18/h3-14,20,22H,1-2H3
InChIKeyNBIKADQLPKICRH-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.07
Rot. Bonds4

About 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione

4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (PubChem CID 3316398) has the molecular formula C26H20N2O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
PubChem CID3316398
Molecular FormulaC26H20N2O3S
Molecular Weight440.52 g/mol
Exact Mass440.12
IUPAC Name4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
SMILESCc1cc(C)c2nc(N3C(=O)C(=O)C(C(=O)c4ccccc4)C3c3ccccc3)sc2c1
InChIInChI=1S/C26H20N2O3S/c1-15-13-16(2)21-19(14-15)32-26(27-21)28-22(17-9-5-3-6-10-17)20(24(30)25(28)31)23(29)18-11-7-4-8-12-18/h3-14,20,22H,1-2H3
InChIKeyNBIKADQLPKICRH-UHFFFAOYSA-N
XLogP5.07
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-(2-fluorophenyl)-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 5211506
1-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxybenzoyl)-5-phenylpyrrolidine-2,3-dione
CID 3383739
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
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
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(furan-2-carbonyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 3811046
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-hydroxy-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 6189736
4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 3383735
(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 98374277
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-phenylpyrrolidine-2,3-dione
CID 4540974
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]-5-(4-iodophenyl)pyrrolidine-2,3-dione
CID 3504291
methyl 4-[1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 4239928

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione (CID 3316398) is 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is Cc1cc(C)c2nc(N3C(=O)C(=O)C(C(=O)c4ccccc4)C3c3ccccc3)sc2c1.
What is the InChIKey of 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
The InChIKey is NBIKADQLPKICRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3S/c1-15-13-16(2)21-19(14-15)32-26(27-21)28-22(17-9-5-3-6-10-17)20(24(30)25(28)31)23(29)18-11-7-4-8-12-18/h3-14,20,22H,1-2H3.
What are the key properties of 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione?
4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione has a molecular weight of 440.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 3316398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).