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

C20H17NO5S2 — CID 43862561

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

2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43862561) has the molecular formula C20H17NO5S2 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 43862561
• Molecular Formula: C20H17NO5S2
• Molecular Weight: 415.49 g/mol
• Exact Mass: 415.05
• IUPAC Name: 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: COc1ccccc1N1C(=O)/C(=C\c2ccccc2OC(C)C(=O)O)SC1=S
• InChI: InChI=1S/C20H17NO5S2/c1-12(19(23)24)26-15-9-5-3-7-13(15)11-17-18(22)21(20(27)28-17)14-8-4-6-10-16(14)25-2/h3-12H,1-2H3,(H,23,24)/b17-11+
• InChIKey: QQXPWLJYWNONHC-GZTJUZNOSA-N
• XLogP: 3.95
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.49
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43862561) is 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is COc1ccccc1N1C(=O)/C(=C\c2ccccc2OC(C)C(=O)O)SC1=S.

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

The InChIKey is QQXPWLJYWNONHC-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H17NO5S2/c1-12(19(23)24)26-15-9-5-3-7-13(15)11-17-18(22)21(20(27)28-17)14-8-4-6-10-16(14)25-2/h3-12H,1-2H3,(H,23,24)/b17-11+.

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

2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 415.49 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-[3-(2-methoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43862561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).