4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C25H17ClN2O4S — CID 3383735

IUPAC4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccccc4)C3c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C25H17ClN2O4S/c1-32-17-10-11-18-19(13-17)33-25(27-18)28-21(15-8-5-9-16(26)12-15)20(23(30)24(28)31)22(29)14-6-3-2-4-7-14/h2-13,20-21H,1H3
InChIKeyRMAYLPNGZBHLRK-UHFFFAOYSA-N
MW476.94 g/mol
LogP5.11
Rot. Bonds5

About 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3383735) has the molecular formula C25H17ClN2O4S and a molecular weight of 476.94 g/mol. Its IUPAC name is 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
PubChem CID3383735
Molecular FormulaC25H17ClN2O4S
Molecular Weight476.94 g/mol
Exact Mass476.06
IUPAC Name4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
SMILESCOc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccccc4)C3c3cccc(Cl)c3)sc2c1
InChIInChI=1S/C25H17ClN2O4S/c1-32-17-10-11-18-19(13-17)33-25(27-18)28-21(15-8-5-9-16(26)12-15)20(23(30)24(28)31)22(29)14-6-3-2-4-7-14/h2-13,20-21H,1H3
InChIKeyRMAYLPNGZBHLRK-UHFFFAOYSA-N
XLogP5.11
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
1-(1,3-benzothiazol-2-yl)-4-benzoyl-5-(4-chlorophenyl)pyrrolidine-2,3-dione
CID 123918730
2-(3-chlorophenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 3803190
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 123209083
(4E)-1-(6-chloro-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 6311949
3-[3-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 123205937
2-(3-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 4864506
5-(3,4-dichlorophenyl)-4-(4-methoxybenzoyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidine-2,3-dione
CID 4747665
ethyl 2-[3-benzoyl-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4747489
4-[(4-chlorophenyl)-hydroxymethylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(3-phenoxyphenyl)pyrrolidine-2,3-dione
CID 3408620
4-benzoyl-1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-5-phenylpyrrolidine-2,3-dione
CID 3316398
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 6275750

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3383735) is 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is COc1ccc2nc(N3C(=O)C(=O)C(C(=O)c4ccccc4)C3c3cccc(Cl)c3)sc2c1.
What is the InChIKey of 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
The InChIKey is RMAYLPNGZBHLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O4S/c1-32-17-10-11-18-19(13-17)33-25(27-18)28-21(15-8-5-9-16(26)12-15)20(23(30)24(28)31)22(29)14-6-3-2-4-7-14/h2-13,20-21H,1H3.
What are the key properties of 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?
4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 476.94 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-5-(3-chlorophenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3383735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).