5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

C29H26N2O5S — CID 3526225

About 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione

5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3526225) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3526225
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(C)cc4)C3c3cccc(OC)c3OC)sc2c1
• InChI: InChI=1S/C29H26N2O5S/c1-5-17-11-14-20-22(15-17)37-29(30-20)31-24(19-7-6-8-21(35-3)27(19)36-4)23(26(33)28(31)34)25(32)18-12-9-16(2)10-13-18/h6-15,24,32H,5H2,1-4H3
• InChIKey: AMAYZDHTHMIRNY-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 88.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.81
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 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione (CID 3526225) is 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is CCc1ccc2nc(N3C(=O)C(=O)C(=C(O)c4ccc(C)cc4)C3c3cccc(OC)c3OC)sc2c1.

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

The InChIKey is AMAYZDHTHMIRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-5-17-11-14-20-22(15-17)37-29(30-20)31-24(19-7-6-8-21(35-3)27(19)36-4)23(26(33)28(31)34)25(32)18-12-9-16(2)10-13-18/h6-15,24,32H,5H2,1-4H3.

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

5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 514.60 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dimethoxyphenyl)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3526225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).