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

C29H26N2O7S2 — CID 43863626

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

3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 43863626) has the molecular formula C29H26N2O7S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 43863626
• Molecular Formula: C29H26N2O7S2
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.12
• IUPAC Name: 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCCC(=O)O
• InChI: InChI=1S/C29H26N2O7S2/c1-2-36-24-16-20(8-13-23(24)37-15-14-26(32)33)17-25-28(35)31(29(39)40-25)30-27(34)21-9-11-22(12-10-21)38-18-19-6-4-3-5-7-19/h3-13,16-17H,2,14-15,18H2,1H3,(H,30,34)(H,32,33)/b25-17+
• InChIKey: SBYWHTYUJNAMHE-KOEQRZSOSA-N
• XLogP: 5.06
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.06
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-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 43863626) is 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)ccc1OCCC(=O)O.

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

The InChIKey is SBYWHTYUJNAMHE-KOEQRZSOSA-N. The full InChI is InChI=1S/C29H26N2O7S2/c1-2-36-24-16-20(8-13-23(24)37-15-14-26(32)33)17-25-28(35)31(29(39)40-25)30-27(34)21-9-11-22(12-10-21)38-18-19-6-4-3-5-7-19/h3-13,16-17H,2,14-15,18H2,1H3,(H,30,34)(H,32,33)/b25-17+.

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

3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 578.67 g/mol, XLogP of 5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethoxy-4-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 43863626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).