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

C28H23ClN2O7S2 — CID 43863196

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

2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (PubChem CID 43863196) has the molecular formula C28H23ClN2O7S2 and a molecular weight of 599.09 g/mol. Its IUPAC name is 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• PubChem CID: 43863196
• Molecular Formula: C28H23ClN2O7S2
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.06
• IUPAC Name: 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid
• SMILES: COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C28H23ClN2O7S2/c1-16(27(34)35)38-22-12-5-18(13-23(22)36-2)14-24-26(33)31(28(39)40-24)30-25(32)19-6-10-21(11-7-19)37-15-17-3-8-20(29)9-4-17/h3-14,16H,15H2,1-2H3,(H,30,32)(H,34,35)/b24-14+
• InChIKey: ONPDXPPDKXZFJW-ZVHZXABRSA-N
• XLogP: 5.33
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	5.33
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 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid?

The IUPAC name of 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid (CID 43863196) is 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid.

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

The canonical SMILES for 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccc(Cl)cc4)cc3)C2=O)ccc1OC(C)C(=O)O.

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

The InChIKey is ONPDXPPDKXZFJW-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H23ClN2O7S2/c1-16(27(34)35)38-22-12-5-18(13-23(22)36-2)14-24-26(33)31(28(39)40-24)30-25(32)19-6-10-21(11-7-19)37-15-17-3-8-20(29)9-4-17/h3-14,16H,15H2,1-2H3,(H,30,32)(H,34,35)/b24-14+.

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

2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 599.09 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-[[4-[(4-chlorophenyl)methoxy]benzoyl]amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 43863196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).