2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C28H25NO5S2 — CID 6479776

About 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 6479776) has the molecular formula C28H25NO5S2 and a molecular weight of 519.64 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• PubChem CID: 6479776
• Molecular Formula: C28H25NO5S2
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
• SMILES: CC(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)34-24-16-21(17-25-27(32)29(18-26(30)31)28(35)36-25)12-13-23(24)33-15-14-20-8-4-2-5-9-20/h2-13,16-17,19H,14-15,18H2,1H3,(H,30,31)/b25-17-
• InChIKey: FFYJVTLTZYPAAB-UQQQWYQISA-N
• XLogP: 5.73
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.73
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)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?

The IUPAC name of 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 6479776) is 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is CC(Oc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)ccc1OCCc1ccccc1)c1ccccc1.

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

The InChIKey is FFYJVTLTZYPAAB-UQQQWYQISA-N. The full InChI is InChI=1S/C28H25NO5S2/c1-19(22-10-6-3-7-11-22)34-24-16-21(17-25-27(32)29(18-26(30)31)28(35)36-25)12-13-23(24)33-15-14-20-8-4-2-5-9-20/h2-13,16-17,19H,14-15,18H2,1H3,(H,30,31)/b25-17-.

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

2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 519.64 g/mol, XLogP of 5.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-5-[[3-(1-phenylethoxy)-4-(2-phenylethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 6479776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).