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

C29H27N3O4S — CID 108724719

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

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108724719) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108724719
• Molecular Formula: C29H27N3O4S
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.17
• IUPAC Name: (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)(C)C)cc4s3)C2c2cccnc2)c(C)c1
• InChI: InChI=1S/C29H27N3O4S/c1-16-13-19(36-5)9-10-20(16)25(33)23-24(17-7-6-12-30-15-17)32(27(35)26(23)34)28-31-21-11-8-18(29(2,3)4)14-22(21)37-28/h6-15,24,33H,1-5H3/b25-23+
• InChIKey: LRLURAJLJKDAMM-WJTDDFOZSA-N
• XLogP: 5.93
• TPSA: 92.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	5.93
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 (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108724719) is (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C(C)(C)C)cc4s3)C2c2cccnc2)c(C)c1.

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

The InChIKey is LRLURAJLJKDAMM-WJTDDFOZSA-N. The full InChI is InChI=1S/C29H27N3O4S/c1-16-13-19(36-5)9-10-20(16)25(33)23-24(17-7-6-12-30-15-17)32(27(35)26(23)34)28-31-21-11-8-18(29(2,3)4)14-22(21)37-28/h6-15,24,33H,1-5H3/b25-23+.

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

(4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 513.62 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(6-tert-butyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108724719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).