4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid

C26H20N2O6S2 — CID 6274994

About 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid

4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid (PubChem CID 6274994) has the molecular formula C26H20N2O6S2 and a molecular weight of 520.59 g/mol. Its IUPAC name is 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid
• PubChem CID: 6274994
• Molecular Formula: C26H20N2O6S2
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.08
• IUPAC Name: 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid
• SMILES: COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H20N2O6S2/c1-33-21-13-16(14-22-24(30)28(26(35)36-22)19-5-3-2-4-6-19)7-12-20(21)34-15-23(29)27-18-10-8-17(9-11-18)25(31)32/h2-14H,15H2,1H3,(H,27,29)(H,31,32)/b22-14-
• InChIKey: ALDGLKIXHJOHRR-HMAPJEAMSA-N
• XLogP: 4.82
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	4.82
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 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid (CID 6274994) is 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid is COc1cc(/C=C2\SC(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid?

The InChIKey is ALDGLKIXHJOHRR-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H20N2O6S2/c1-33-21-13-16(14-22-24(30)28(26(35)36-22)19-5-3-2-4-6-19)7-12-20(21)34-15-23(29)27-18-10-8-17(9-11-18)25(31)32/h2-14H,15H2,1H3,(H,27,29)(H,31,32)/b22-14-.

What are the key properties of 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid?

4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid has a molecular weight of 520.59 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-methoxy-4-[(Z)-(4-oxo-3-phenyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetyl]amino]benzoic acid is sourced from PubChem (CID 6274994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).