2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

C28H25NO5S2 — CID 19197700

About 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (PubChem CID 19197700) has the molecular formula C28H25NO5S2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• PubChem CID: 19197700
• Molecular Formula: C28H25NO5S2
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid
• SMILES: CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H25NO5S2/c1-3-33-23-15-20(13-14-22(23)34-17-19-11-9-18(2)10-12-19)16-24-26(30)29(28(35)36-24)25(27(31)32)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,31,32)/b24-16-
• InChIKey: QWZNWNFFBFEJII-JLPGSUDCSA-N
• XLogP: 6.00
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The IUPAC name of 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid (CID 19197700) is 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid.

What is the SMILES notation for 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The canonical SMILES for 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is CCOc1cc(/C=C2\SC(=S)N(C(C(=O)O)c3ccccc3)C2=O)ccc1OCc1ccc(C)cc1.

What is the InChIKey of 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

The InChIKey is QWZNWNFFBFEJII-JLPGSUDCSA-N. The full InChI is InChI=1S/C28H25NO5S2/c1-3-33-23-15-20(13-14-22(23)34-17-19-11-9-18(2)10-12-19)16-24-26(30)29(28(35)36-24)25(27(31)32)21-7-5-4-6-8-21/h4-16,25H,3,17H2,1-2H3,(H,31,32)/b24-16-.

What are the key properties of 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid?

2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid has a molecular weight of 519.64 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid is sourced from PubChem (CID 19197700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).