(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

C25H18ClN3O3S — CID 108723902

About (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723902) has the molecular formula C25H18ClN3O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723902
• Molecular Formula: C25H18ClN3O3S
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.08
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(C)cc4s3)C2c2ccccn2)cc1
• InChI: InChI=1S/C25H18ClN3O3S/c1-13-6-8-15(9-7-13)22(30)20-21(17-5-3-4-10-27-17)29(24(32)23(20)31)25-28-18-12-16(26)14(2)11-19(18)33-25/h3-12,21,30H,1-2H3/b22-20+
• InChIKey: BRFKFWJSTAMEBR-LSDHQDQOSA-N
• XLogP: 5.59
• TPSA: 83.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723902) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4cc(Cl)c(C)cc4s3)C2c2ccccn2)cc1.

What is the InChIKey of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The InChIKey is BRFKFWJSTAMEBR-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H18ClN3O3S/c1-13-6-8-15(9-7-13)22(30)20-21(17-5-3-4-10-27-17)29(24(32)23(20)31)25-28-18-12-16(26)14(2)11-19(18)33-25/h3-12,21,30H,1-2H3/b22-20+.

What are the key properties of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 475.96 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).