3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

C29H25ClN2O7S2 — CID 43863634

About 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid

3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (PubChem CID 43863634) has the molecular formula C29H25ClN2O7S2 and a molecular weight of 613.11 g/mol. Its IUPAC name is 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• PubChem CID: 43863634
• Molecular Formula: C29H25ClN2O7S2
• Molecular Weight: 613.11 g/mol
• Exact Mass: 612.08
• IUPAC Name: 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)C2=O)ccc1OCCC(=O)O
• InChI: InChI=1S/C29H25ClN2O7S2/c1-2-37-24-15-18(7-12-23(24)38-14-13-26(33)34)16-25-28(36)32(29(40)41-25)31-27(35)19-8-10-21(11-9-19)39-17-20-5-3-4-6-22(20)30/h3-12,15-16H,2,13-14,17H2,1H3,(H,31,35)(H,33,34)/b25-16+
• InChIKey: GWNLVKMSYVXKNS-PCLIKHOPSA-N
• XLogP: 5.72
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.11
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The IUPAC name of 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid (CID 43863634) is 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid.

What is the SMILES notation for 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The canonical SMILES for 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4Cl)cc3)C2=O)ccc1OCCC(=O)O.

What is the InChIKey of 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

The InChIKey is GWNLVKMSYVXKNS-PCLIKHOPSA-N. The full InChI is InChI=1S/C29H25ClN2O7S2/c1-2-37-24-15-18(7-12-23(24)38-14-13-26(33)34)16-25-28(36)32(29(40)41-25)31-27(35)19-8-10-21(11-9-19)39-17-20-5-3-4-6-22(20)30/h3-12,15-16H,2,13-14,17H2,1H3,(H,31,35)(H,33,34)/b25-16+.

What are the key properties of 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid?

3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid has a molecular weight of 613.11 g/mol, XLogP of 5.72, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-[3-[[4-[(2-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).