1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione

C24H15ClN2O3S — CID 123918730

IUPAC1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3s2)C(c2ccc(Cl)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C24H15ClN2O3S/c25-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)27(20)24-26-17-8-4-5-9-18(17)31-24/h1-13,19-20H
InChIKeyICOMCDOWWQZPQP-UHFFFAOYSA-N
MW446.92 g/mol
LogP5.11
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione

1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione (PubChem CID 123918730) has the molecular formula C24H15ClN2O3S and a molecular weight of 446.92 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
PubChem CID123918730
Molecular FormulaC24H15ClN2O3S
Molecular Weight446.92 g/mol
Exact Mass446.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2nc3ccccc3s2)C(c2ccc(Cl)cc2)C1C(=O)c1ccccc1
InChIInChI=1S/C24H15ClN2O3S/c25-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)27(20)24-26-17-8-4-5-9-18(17)31-24/h1-13,19-20H
InChIKeyICOMCDOWWQZPQP-UHFFFAOYSA-N
XLogP5.11
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.92
LogP ≤ 55.11
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-(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
1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-fluorophenyl)-4-(4-methylbenzoyl)pyrrolidine-2,3-dione
CID 3444119
4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3316398
4-benzoyl-1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 4747707
(5R)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 27880433
(4Z)-1-(1,3-benzothiazol-2-yl)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 17038295
4-(3-aminobenzoyl)-5-(4-chlorophenyl)-1-phenylpyrrolidine-2,3-dione
CID 123294023
4-(4-ethoxybenzoyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3642407
ethyl 2-[3-benzoyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4747489
1-(1,3-benzothiazol-2-yl)-4-(2,2-dimethylpropanoyl)-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 123425975
(5S)-5-(4-chlorophenyl)-1-(6-fluoro-1,3-benzothiazol-2-yl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 40898047

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione (CID 123918730) is 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(c2nc3ccccc3s2)C(c2ccc(Cl)cc2)C1C(=O)c1ccccc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
The InChIKey is ICOMCDOWWQZPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN2O3S/c25-16-12-10-14(11-13-16)20-19(21(28)15-6-2-1-3-7-15)22(29)23(30)27(20)24-26-17-8-4-5-9-18(17)31-24/h1-13,19-20H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione?
1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione has a molecular weight of 446.92 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123918730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).