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

C21H19NO5S2 — CID 27413643

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

3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (PubChem CID 27413643) has the molecular formula C21H19NO5S2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 27413643
• Molecular Formula: C21H19NO5S2
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.07
• IUPAC Name: 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
• SMILES: O=C(O)CCOc1cccc(/C=C2/SC(=S)N(CCc3ccc(O)cc3)C2=O)c1
• InChI: InChI=1S/C21H19NO5S2/c23-16-6-4-14(5-7-16)8-10-22-20(26)18(29-21(22)28)13-15-2-1-3-17(12-15)27-11-9-19(24)25/h1-7,12-13,23H,8-11H2,(H,24,25)/b18-13+
• InChIKey: LDISSBRGPBBJFV-QGOAFFKASA-N
• XLogP: 3.69
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
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 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid (CID 27413643) is 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is O=C(O)CCOc1cccc(/C=C2/SC(=S)N(CCc3ccc(O)cc3)C2=O)c1.

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

The InChIKey is LDISSBRGPBBJFV-QGOAFFKASA-N. The full InChI is InChI=1S/C21H19NO5S2/c23-16-6-4-14(5-7-16)8-10-22-20(26)18(29-21(22)28)13-15-2-1-3-17(12-15)27-11-9-19(24)25/h1-7,12-13,23H,8-11H2,(H,24,25)/b18-13+.

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

3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(E)-[3-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 27413643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).