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

C29H27N3O5S — CID 108723320

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (PubChem CID 108723320) has the molecular formula C29H27N3O5S and a molecular weight of 529.62 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108723320
• Molecular Formula: C29H27N3O5S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.17
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione
• SMILES: CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccccn2)cc1C
• InChI: InChI=1S/C29H27N3O5S/c1-4-14-37-22-12-9-18(15-17(22)3)26(33)24-25(21-8-6-7-13-30-21)32(28(35)27(24)34)29-31-20-11-10-19(36-5-2)16-23(20)38-29/h6-13,15-16,25,33H,4-5,14H2,1-3H3/b26-24+
• InChIKey: KDTASWMLVRIZEO-SHHOIMCASA-N
• XLogP: 5.81
• TPSA: 101.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	5.81
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-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione (CID 108723320) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(OCC)cc4s3)C2c2ccccn2)cc1C.

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

The InChIKey is KDTASWMLVRIZEO-SHHOIMCASA-N. The full InChI is InChI=1S/C29H27N3O5S/c1-4-14-37-22-12-9-18(15-17(22)3)26(33)24-25(21-8-6-7-13-30-21)32(28(35)27(24)34)29-31-20-11-10-19(36-5-2)16-23(20)38-29/h6-13,15-16,25,33H,4-5,14H2,1-3H3/b26-24+.

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione has a molecular weight of 529.62 g/mol, XLogP of 5.81, 8 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-(3-methyl-4-propoxyphenyl)methylidene]-5-pyridin-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).