(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

C30H26N2O6S — CID 98381312

About (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 98381312) has the molecular formula C30H26N2O6S and a molecular weight of 542.61 g/mol. Its IUPAC name is (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 98381312
• Molecular Formula: C30H26N2O6S
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.15
• IUPAC Name: (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O
• InChI: InChI=1S/C30H26N2O6S/c1-4-37-23-14-17(6-9-21(23)33)26-25(27(34)18-7-10-22-19(13-18)12-16(3)38-22)28(35)29(36)32(26)30-31-20-8-5-15(2)11-24(20)39-30/h5-11,13-14,16,26,33-34H,4,12H2,1-3H3/b27-25+/t16-,26-/m1/s1
• InChIKey: KNSZFCXTNBZHRW-HTUFKCTLSA-N
• XLogP: 5.66
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione (CID 98381312) is (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)ccc1O.

What is the InChIKey of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is KNSZFCXTNBZHRW-HTUFKCTLSA-N. The full InChI is InChI=1S/C30H26N2O6S/c1-4-37-23-14-17(6-9-21(23)33)26-25(27(34)18-7-10-22-19(13-18)12-16(3)38-22)28(35)29(36)32(26)30-31-20-8-5-15(2)11-24(20)39-30/h5-11,13-14,16,26,33-34H,4,12H2,1-3H3/b27-25+/t16-,26-/m1/s1.

What are the key properties of (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione?

(4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 542.61 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-ethoxy-4-hydroxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98381312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).