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

C25H17ClN4O6S — CID 108723698

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723698) has the molecular formula C25H17ClN4O6S and a molecular weight of 536.95 g/mol. Its IUPAC name is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723698
• Molecular Formula: C25H17ClN4O6S
• Molecular Weight: 536.95 g/mol
• Exact Mass: 536.06
• IUPAC Name: (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccccn2)c1
• InChI: InChI=1S/C25H17ClN4O6S/c1-2-36-14-7-8-16(26)15(12-14)22(31)20-21(18-5-3-4-10-27-18)29(24(33)23(20)32)25-28-17-9-6-13(30(34)35)11-19(17)37-25/h3-12,21,31H,2H2,1H3/b22-20+
• InChIKey: KACLYBATBKYSCW-LSDHQDQOSA-N
• XLogP: 5.28
• TPSA: 135.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.95
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723698) is (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is CCOc1ccc(Cl)c(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc([N+](=O)[O-])cc4s3)C2c2ccccn2)c1.

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

The InChIKey is KACLYBATBKYSCW-LSDHQDQOSA-N. The full InChI is InChI=1S/C25H17ClN4O6S/c1-2-36-14-7-8-16(26)15(12-14)22(31)20-21(18-5-3-4-10-27-18)29(24(33)23(20)32)25-28-17-9-6-13(30(34)35)11-19(17)37-25/h3-12,21,31H,2H2,1H3/b22-20+.

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

(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 536.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-(6-nitro-1,3-benzothiazol-2-yl)-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).