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

C31H31N3O6S — CID 4712867

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 4712867) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 4712867
• Molecular Formula: C31H31N3O6S
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.19
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC
• InChI: InChI=1S/C31H31N3O6S/c1-4-6-7-16-40-23-11-8-20(17-24(23)38-3)27-26(28(35)19-12-14-32-15-13-19)29(36)30(37)34(27)31-33-22-10-9-21(39-5-2)18-25(22)41-31/h8-15,17-18,27,35H,4-7,16H2,1-3H3
• InChIKey: YAFUGRFMLTYFTA-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.29
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': 'Aliphatic_long_chain', '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 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione (CID 4712867) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is CCCCCOc1ccc(C2C(=C(O)c3ccncc3)C(=O)C(=O)N2c2nc3ccc(OCC)cc3s2)cc1OC.

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

The InChIKey is YAFUGRFMLTYFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-4-6-7-16-40-23-11-8-20(17-24(23)38-3)27-26(28(35)19-12-14-32-15-13-19)29(36)30(37)34(27)31-33-22-10-9-21(39-5-2)18-25(22)41-31/h8-15,17-18,27,35H,4-7,16H2,1-3H3.

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

1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 573.67 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy(pyridin-4-yl)methylidene]-5-(3-methoxy-4-pentoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4712867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).