4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

C16H17NO6S2 — CID 72655269

About 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid

4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (PubChem CID 72655269) has the molecular formula C16H17NO6S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• PubChem CID: 72655269
• Molecular Formula: C16H17NO6S2
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.05
• IUPAC Name: 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
• SMILES: COc1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(O)c1OC
• InChI: InChI=1S/C16H17NO6S2/c1-22-10-6-5-9(13(20)14(10)23-2)8-11-15(21)17(16(24)25-11)7-3-4-12(18)19/h5-6,8,20H,3-4,7H2,1-2H3,(H,18,19)
• InChIKey: MYMQALFRCUMMDT-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.45
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The IUPAC name of 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid (CID 72655269) is 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid.

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

The canonical SMILES for 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is COc1ccc(C=C2SC(=S)N(CCCC(=O)O)C2=O)c(O)c1OC.

What is the InChIKey of 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid?

The InChIKey is MYMQALFRCUMMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S2/c1-22-10-6-5-9(13(20)14(10)23-2)8-11-15(21)17(16(24)25-11)7-3-4-12(18)19/h5-6,8,20H,3-4,7H2,1-2H3,(H,18,19).

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

4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid is sourced from PubChem (CID 72655269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).