2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

C23H21NO8S2 — CID 73461898

About 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (PubChem CID 73461898) has the molecular formula C23H21NO8S2 and a molecular weight of 503.55 g/mol. Its IUPAC name is 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• PubChem CID: 73461898
• Molecular Formula: C23H21NO8S2
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.07
• IUPAC Name: 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid
• SMILES: COc1cc(C=C2SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)cc(OC)c1OCc1ccccc1
• InChI: InChI=1S/C23H21NO8S2/c1-30-16-8-14(9-17(31-2)20(16)32-12-13-6-4-3-5-7-13)10-18-21(27)24(23(33)34-18)15(22(28)29)11-19(25)26/h3-10,15H,11-12H2,1-2H3,(H,25,26)(H,28,29)
• InChIKey: IURSXIMUNNZOQL-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 122.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The IUPAC name of 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid (CID 73461898) is 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid.

What is the SMILES notation for 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The canonical SMILES for 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is COc1cc(C=C2SC(=S)N(C(CC(=O)O)C(=O)O)C2=O)cc(OC)c1OCc1ccccc1.

What is the InChIKey of 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

The InChIKey is IURSXIMUNNZOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO8S2/c1-30-16-8-14(9-17(31-2)20(16)32-12-13-6-4-3-5-7-13)10-18-21(27)24(23(33)34-18)15(22(28)29)11-19(25)26/h3-10,15H,11-12H2,1-2H3,(H,25,26)(H,28,29).

What are the key properties of 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid?

2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid has a molecular weight of 503.55 g/mol, XLogP of 3.41, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3,5-dimethoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid is sourced from PubChem (CID 73461898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).