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

C26H20N2O6S2 — CID 43862512

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

2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (PubChem CID 43862512) has the molecular formula C26H20N2O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 43862512
• Molecular Formula: C26H20N2O6S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.08
• IUPAC Name: 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
• SMILES: O=C(O)COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)c1
• InChI: InChI=1S/C26H20N2O6S2/c29-23(30)16-34-21-8-4-7-18(13-21)14-22-25(32)28(26(35)36-22)27-24(31)19-9-11-20(12-10-19)33-15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,31)(H,29,30)/b22-14+
• InChIKey: HYKQHTFNJJKLJM-HYARGMPZSA-N
• XLogP: 4.28
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid (CID 43862512) is 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(OCc4ccccc4)cc3)C2=O)c1.

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

The InChIKey is HYKQHTFNJJKLJM-HYARGMPZSA-N. The full InChI is InChI=1S/C26H20N2O6S2/c29-23(30)16-34-21-8-4-7-18(13-21)14-22-25(32)28(26(35)36-22)27-24(31)19-9-11-20(12-10-19)33-15-17-5-2-1-3-6-17/h1-14H,15-16H2,(H,27,31)(H,29,30)/b22-14+.

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

2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 520.59 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[4-oxo-3-[(4-phenylmethoxybenzoyl)amino]-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 43862512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).