cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

C25H33NO5S2 — CID 19182790

About cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate

cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (PubChem CID 19182790) has the molecular formula C25H33NO5S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• PubChem CID: 19182790
• Molecular Formula: C25H33NO5S2
• Molecular Weight: 491.68 g/mol
• Exact Mass: 491.18
• IUPAC Name: cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
• SMILES: CCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)OC3CCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C25H33NO5S2/c1-3-4-5-9-14-30-20-13-12-18(15-21(20)29-2)16-22-24(28)26(25(32)33-22)17-23(27)31-19-10-7-6-8-11-19/h12-13,15-16,19H,3-11,14,17H2,1-2H3/b22-16-
• InChIKey: DJRWNGHRSSHPAG-JWGURIENSA-N
• XLogP: 5.73
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The IUPAC name of cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate (CID 19182790) is cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate.

What is the SMILES notation for cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The canonical SMILES for cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is CCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)OC3CCCCC3)C2=O)cc1OC.

What is the InChIKey of cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

The InChIKey is DJRWNGHRSSHPAG-JWGURIENSA-N. The full InChI is InChI=1S/C25H33NO5S2/c1-3-4-5-9-14-30-20-13-12-18(15-21(20)29-2)16-22-24(28)26(25(32)33-22)17-23(27)31-19-10-7-6-8-11-19/h12-13,15-16,19H,3-11,14,17H2,1-2H3/b22-16-.

What are the key properties of cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate?

cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate has a molecular weight of 491.68 g/mol, XLogP of 5.73, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(5Z)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate is sourced from PubChem (CID 19182790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).