5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

C25H18ClN3O4S — CID 4736589

About 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione

5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4736589) has the molecular formula C25H18ClN3O4S and a molecular weight of 491.96 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4736589
• Molecular Formula: C25H18ClN3O4S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.07
• IUPAC Name: 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C25H18ClN3O4S/c1-2-33-17-7-8-18-19(13-17)34-25(28-18)29-21(14-3-5-16(26)6-4-14)20(23(31)24(29)32)22(30)15-9-11-27-12-10-15/h3-13,21,30H,2H2,1H3
• InChIKey: IZNKKBDAJKQOEF-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione (CID 4736589) is 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccncc4)C3c3ccc(Cl)cc3)sc2c1.

What is the InChIKey of 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is IZNKKBDAJKQOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O4S/c1-2-33-17-7-8-18-19(13-17)34-25(28-18)29-21(14-3-5-16(26)6-4-14)20(23(31)24(29)32)22(30)15-9-11-27-12-10-15/h3-13,21,30H,2H2,1H3.

What are the key properties of 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione?

5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 491.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4736589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).