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

C35H30N2O6S — CID 3415592

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 3415592) has the molecular formula C35H30N2O6S and a molecular weight of 606.70 g/mol. Its IUPAC name is 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 3415592
• Molecular Formula: C35H30N2O6S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.18
• IUPAC Name: 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H30N2O6S/c1-4-42-28-18-24(14-17-27(28)43-20-22-8-6-5-7-9-22)31-30(32(38)23-12-10-21(2)11-13-23)33(39)34(40)37(31)35-36-26-16-15-25(41-3)19-29(26)44-35/h5-19,31,38H,4,20H2,1-3H3
• InChIKey: QJVIGENWSLKKIE-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	7.22
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 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 3415592) is 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc(C2C(=C(O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)ccc1OCc1ccccc1.

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

The InChIKey is QJVIGENWSLKKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O6S/c1-4-42-28-18-24(14-17-27(28)43-20-22-8-6-5-7-9-22)31-30(32(38)23-12-10-21(2)11-13-23)33(39)34(40)37(31)35-36-26-16-15-25(41-3)19-29(26)44-35/h5-19,31,38H,4,20H2,1-3H3.

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

5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 606.70 g/mol, XLogP of 7.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3415592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).