(4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

C31H30N2O6S — CID 98376431

About (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione

(4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 98376431) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 98376431
• Molecular Formula: C31H30N2O6S
• Molecular Weight: 558.66 g/mol
• Exact Mass: 558.18
• IUPAC Name: (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC
• InChI: InChI=1S/C31H30N2O6S/c1-5-15-39-23-14-10-20(17-24(23)38-4)27-26(28(34)19-8-11-21(37-3)12-9-19)29(35)30(36)33(27)31-32-22-13-7-18(6-2)16-25(22)40-31/h7-14,16-17,27,34H,5-6,15H2,1-4H3/b28-26+/t27-/m1/s1
• InChIKey: SSGCWRQENYDSHZ-UUALVTFQSA-N
• XLogP: 6.29
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.66
LogP ≤ 5	6.29
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,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione (CID 98376431) is (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2c2nc3ccc(CC)cc3s2)cc1OC.

What is the InChIKey of (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is SSGCWRQENYDSHZ-UUALVTFQSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-5-15-39-23-14-10-20(17-24(23)38-4)27-26(28(34)19-8-11-21(37-3)12-9-19)29(35)30(36)33(27)31-32-22-13-7-18(6-2)16-25(22)40-31/h7-14,16-17,27,34H,5-6,15H2,1-4H3/b28-26+/t27-/m1/s1.

What are the key properties of (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione?

(4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 558.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-(6-ethyl-1,3-benzothiazol-2-yl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-methoxy-4-propoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98376431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).