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

C35H30N2O6S — CID 6168858

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 6168858) has the molecular formula C35H30N2O6S and a molecular weight of 606.70 g/mol. Its IUPAC name is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6168858
• Molecular Formula: C35H30N2O6S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.18
• IUPAC Name: (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1
• InChI: InChI=1S/C35H30N2O6S/c1-3-41-25-16-17-26-29(20-25)44-35(36-26)37-31(30(33(39)34(37)40)32(38)23-13-9-6-10-14-23)24-15-18-27(28(19-24)42-4-2)43-21-22-11-7-5-8-12-22/h5-20,31,38H,3-4,21H2,1-2H3/b32-30+
• InChIKey: HPMNYDOVZKCLBY-NHQGMKOOSA-N
• XLogP: 7.30
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	7.30
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)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione (CID 6168858) is (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)C3c3ccc(OCc4ccccc4)c(OCC)c3)sc2c1.

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

The InChIKey is HPMNYDOVZKCLBY-NHQGMKOOSA-N. The full InChI is InChI=1S/C35H30N2O6S/c1-3-41-25-16-17-26-29(20-25)44-35(36-26)37-31(30(33(39)34(37)40)32(38)23-13-9-6-10-14-23)24-15-18-27(28(19-24)42-4-2)43-21-22-11-7-5-8-12-22/h5-20,31,38H,3-4,21H2,1-2H3/b32-30+.

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

(4E)-1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 606.70 g/mol, XLogP of 7.30, 10 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)-5-(3-ethoxy-4-phenylmethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6168858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).