3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid

C16H17NO6S2 — CID 3754750

About 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid

3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 3754750) has the molecular formula C16H17NO6S2 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 3754750
• Molecular Formula: C16H17NO6S2
• Molecular Weight: 383.45 g/mol
• Exact Mass: 383.05
• IUPAC Name: 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: COc1cc(OC)c(OC)cc1C=C1SC(=S)N(CCC(=O)O)C1=O
• InChI: InChI=1S/C16H17NO6S2/c1-21-10-8-12(23-3)11(22-2)6-9(10)7-13-15(20)17(16(24)25-13)5-4-14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19)
• InChIKey: HDDVQIOYAZUUDN-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• 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	2.39
H-Bond Donors ≤ 5	1
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 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid (CID 3754750) is 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid is COc1cc(OC)c(OC)cc1C=C1SC(=S)N(CCC(=O)O)C1=O.

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

The InChIKey is HDDVQIOYAZUUDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO6S2/c1-21-10-8-12(23-3)11(22-2)6-9(10)7-13-15(20)17(16(24)25-13)5-4-14(18)19/h6-8H,4-5H2,1-3H3,(H,18,19).

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

3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 3754750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).