3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

C21H19NO6S2 — CID 27413618

About 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid

3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27413618) has the molecular formula C21H19NO6S2 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 27413618
• Molecular Formula: C21H19NO6S2
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.07
• IUPAC Name: 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1ccc(N2C(=O)/C(=C\c3cccc(OCCC(=O)O)c3)SC2=S)c(OC)c1
• InChI: InChI=1S/C21H19NO6S2/c1-26-14-6-7-16(17(12-14)27-2)22-20(25)18(30-21(22)29)11-13-4-3-5-15(10-13)28-9-8-19(23)24/h3-7,10-12H,8-9H2,1-2H3,(H,23,24)/b18-11+
• InChIKey: CKYGLQWALANRAD-WOJGMQOQSA-N
• XLogP: 3.96
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.96
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-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27413618) is 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The canonical SMILES for 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccc(N2C(=O)/C(=C\c3cccc(OCCC(=O)O)c3)SC2=S)c(OC)c1.

What is the InChIKey of 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The InChIKey is CKYGLQWALANRAD-WOJGMQOQSA-N. The full InChI is InChI=1S/C21H19NO6S2/c1-26-14-6-7-16(17(12-14)27-2)22-20(25)18(30-21(22)29)11-13-4-3-5-15(10-13)28-9-8-19(23)24/h3-7,10-12H,8-9H2,1-2H3,(H,23,24)/b18-11+.

What are the key properties of 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-[3-(2,4-dimethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).