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

C24H15Cl2N3O3S — CID 108725094

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108725094) has the molecular formula C24H15Cl2N3O3S and a molecular weight of 496.38 g/mol. Its IUPAC name is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108725094
• Molecular Formula: C24H15Cl2N3O3S
• Molecular Weight: 496.38 g/mol
• Exact Mass: 495.02
• IUPAC Name: (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3cccnc3)nc2cc1Cl
• InChI: InChI=1S/C24H15Cl2N3O3S/c1-12-8-18-17(10-16(12)26)28-24(33-18)29-20(14-5-3-7-27-11-14)19(22(31)23(29)32)21(30)13-4-2-6-15(25)9-13/h2-11,20,30H,1H3/b21-19+
• InChIKey: ZHYJJDAYVBMLPK-XUTLUUPISA-N
• XLogP: 5.93
• 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	496.38
LogP ≤ 5	5.93
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-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108725094) is (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1cc2sc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3cccnc3)nc2cc1Cl.

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

The InChIKey is ZHYJJDAYVBMLPK-XUTLUUPISA-N. The full InChI is InChI=1S/C24H15Cl2N3O3S/c1-12-8-18-17(10-16(12)26)28-24(33-18)29-20(14-5-3-7-27-11-14)19(22(31)23(29)32)21(30)13-4-2-6-15(25)9-13/h2-11,20,30H,1H3/b21-19+.

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

(4E)-1-(5-chloro-6-methyl-1,3-benzothiazol-2-yl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 496.38 g/mol, XLogP of 5.93, 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-[(3-chlorophenyl)-hydroxymethylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).