propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C26H29NO4S2 — CID 19198352

About propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198352) has the molecular formula C26H29NO4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198352
• Molecular Formula: C26H29NO4S2
• Molecular Weight: 483.66 g/mol
• Exact Mass: 483.15
• IUPAC Name: propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCCCOc1ccc(/C=C2\SC(=S)N(C(C(=O)OCCC)c3ccccc3)C2=O)cc1
• InChI: InChI=1S/C26H29NO4S2/c1-3-5-9-17-30-21-14-12-19(13-15-21)18-22-24(28)27(26(32)33-22)23(25(29)31-16-4-2)20-10-7-6-8-11-20/h6-8,10-15,18,23H,3-5,9,16-17H2,1-2H3/b22-18-
• InChIKey: CBHBPBWUZKVUCZ-PYCFMQQDSA-N
• XLogP: 6.15
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.66
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198352) is propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCCCOc1ccc(/C=C2\SC(=S)N(C(C(=O)OCCC)c3ccccc3)C2=O)cc1.

What is the InChIKey of propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is CBHBPBWUZKVUCZ-PYCFMQQDSA-N. The full InChI is InChI=1S/C26H29NO4S2/c1-3-5-9-17-30-21-14-12-19(13-15-21)18-22-24(28)27(26(32)33-22)23(25(29)31-16-4-2)20-10-7-6-8-11-20/h6-8,10-15,18,23H,3-5,9,16-17H2,1-2H3/b22-18-.

What are the key properties of propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 483.66 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5Z)-4-oxo-5-[(4-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).