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

C27H23N3O5S — CID 108724692

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724692) has the molecular formula C27H23N3O5S and a molecular weight of 501.56 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724692
• Molecular Formula: C27H23N3O5S
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.14
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)C3c3cccnc3)sc2c1
• InChI: InChI=1S/C27H23N3O5S/c1-4-35-18-8-9-19-21(13-18)36-27(29-19)30-23(17-6-5-11-28-14-17)22(25(32)26(30)33)24(31)16-7-10-20(34-3)15(2)12-16/h5-14,23,31H,4H2,1-3H3/b24-22+
• InChIKey: YNWNUUAYZLVMQC-ZNTNEXAZSA-N
• XLogP: 5.03
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724692) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(OC)c(C)c4)C3c3cccnc3)sc2c1.

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

The InChIKey is YNWNUUAYZLVMQC-ZNTNEXAZSA-N. The full InChI is InChI=1S/C27H23N3O5S/c1-4-35-18-8-9-19-21(13-18)36-27(29-19)30-23(17-6-5-11-28-14-17)22(25(32)26(30)33)24(31)16-7-10-20(34-3)15(2)12-16/h5-14,23,31H,4H2,1-3H3/b24-22+.

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 501.56 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).