(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

C31H26N2O6S — CID 45128828

About (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (PubChem CID 45128828) has the molecular formula C31H26N2O6S and a molecular weight of 554.62 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• PubChem CID: 45128828
• Molecular Formula: C31H26N2O6S
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.15
• IUPAC Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nccs2)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H26N2O6S/c1-18-14-22-15-21(9-10-23(22)39-18)28(34)26-27(33(30(36)29(26)35)31-32-12-13-40-31)20-8-11-24(25(16-20)37-2)38-17-19-6-4-3-5-7-19/h3-13,15-16,18,27,34H,14,17H2,1-2H3/b28-26-
• InChIKey: AUDFNXBJNCCLCH-SGEDCAFJSA-N
• XLogP: 5.68
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	5.68
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 (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione (CID 45128828) is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2nccs2)ccc1OCc1ccccc1.

What is the InChIKey of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

The InChIKey is AUDFNXBJNCCLCH-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H26N2O6S/c1-18-14-22-15-21(9-10-23(22)39-18)28(34)26-27(33(30(36)29(26)35)31-32-12-13-40-31)20-8-11-24(25(16-20)37-2)38-17-19-6-4-3-5-7-19/h3-13,15-16,18,27,34H,14,17H2,1-2H3/b28-26-.

What are the key properties of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione has a molecular weight of 554.62 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 45128828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).