methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C24H25NO5S2 — CID 19197789

About methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197789) has the molecular formula C24H25NO5S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19197789
• Molecular Formula: C24H25NO5S2
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.12
• IUPAC Name: methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCCOc1ccc(/C=C2\SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C24H25NO5S2/c1-4-5-13-30-18-12-11-16(14-19(18)28-2)15-20-22(26)25(24(31)32-20)21(23(27)29-3)17-9-7-6-8-10-17/h6-12,14-15,21H,4-5,13H2,1-3H3/b20-15-
• InChIKey: LJPWWLSBPGJGOA-HKWRFOASSA-N
• XLogP: 4.99
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.99
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 methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197789) is methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCCOc1ccc(/C=C2\SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)cc1OC.

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

The InChIKey is LJPWWLSBPGJGOA-HKWRFOASSA-N. The full InChI is InChI=1S/C24H25NO5S2/c1-4-5-13-30-18-12-11-16(14-19(18)28-2)15-20-22(26)25(24(31)32-20)21(23(27)29-3)17-9-7-6-8-10-17/h6-12,14-15,21H,4-5,13H2,1-3H3/b20-15-.

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

methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 471.60 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).