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

C20H15Cl2NO5S2 — CID 43863106

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

2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 43863106) has the molecular formula C20H15Cl2NO5S2 and a molecular weight of 484.38 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• PubChem CID: 43863106
• Molecular Formula: C20H15Cl2NO5S2
• Molecular Weight: 484.38 g/mol
• Exact Mass: 482.98
• IUPAC Name: 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C20H15Cl2NO5S2/c1-10(19(25)26)28-15-6-3-11(7-16(15)27-2)8-17-18(24)23(20(29)30-17)12-4-5-13(21)14(22)9-12/h3-10H,1-2H3,(H,25,26)/b17-8+
• InChIKey: XKALTSRIHLLZRG-CAOOACKPSA-N
• XLogP: 5.26
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.38
LogP ≤ 5	5.26
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-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?

The IUPAC name of 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 43863106) is 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

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

The canonical SMILES for 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OC(C)C(=O)O.

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

The InChIKey is XKALTSRIHLLZRG-CAOOACKPSA-N. The full InChI is InChI=1S/C20H15Cl2NO5S2/c1-10(19(25)26)28-15-6-3-11(7-16(15)27-2)8-17-18(24)23(20(29)30-17)12-4-5-13(21)14(22)9-12/h3-10H,1-2H3,(H,25,26)/b17-8+.

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

2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 484.38 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(3,4-dichlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).