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

C27H23N3O4S — CID 3257423

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

4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3257423) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3257423
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1
• InChI: InChI=1S/C27H23N3O4S/c1-3-13-34-19-6-4-5-18(15-19)23-22(24(31)17-9-11-28-12-10-17)25(32)26(33)30(23)27-29-20-8-7-16(2)14-21(20)35-27/h4-12,14-15,23,31H,3,13H2,1-2H3
• InChIKey: LWZYBHPGMBRTDF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	5.41
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 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione (CID 3257423) is 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1cccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1.

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

The InChIKey is LWZYBHPGMBRTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-3-13-34-19-6-4-5-18(15-19)23-22(24(31)17-9-11-28-12-10-17)25(32)26(33)30(23)27-29-20-8-7-16(2)14-21(20)35-27/h4-12,14-15,23,31H,3,13H2,1-2H3.

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

4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 485.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy(pyridin-4-yl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3257423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).