3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

C15H14ClNO4S2 — CID 1308490

About 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (PubChem CID 1308490) has the molecular formula C15H14ClNO4S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• PubChem CID: 1308490
• Molecular Formula: C15H14ClNO4S2
• Molecular Weight: 371.87 g/mol
• Exact Mass: 371.01
• IUPAC Name: 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
• SMILES: CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CCC(=O)O)C1=O
• InChI: InChI=1S/C15H14ClNO4S2/c1-2-21-11-4-3-10(16)7-9(11)8-12-14(20)17(15(22)23-12)6-5-13(18)19/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)/b12-8-
• InChIKey: IWDWDTZRERPPIR-WQLSENKSSA-N
• XLogP: 3.41
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.87
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid?

The IUPAC name of 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid (CID 1308490) is 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is CCOc1ccc(Cl)cc1/C=C1\SC(=S)N(CCC(=O)O)C1=O.

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

The InChIKey is IWDWDTZRERPPIR-WQLSENKSSA-N. The full InChI is InChI=1S/C15H14ClNO4S2/c1-2-21-11-4-3-10(16)7-9(11)8-12-14(20)17(15(22)23-12)6-5-13(18)19/h3-4,7-8H,2,5-6H2,1H3,(H,18,19)/b12-8-.

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

3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid has a molecular weight of 371.87 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is sourced from PubChem (CID 1308490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).