methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C25H27NO5S2 — CID 19199247

About methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199247) has the molecular formula C25H27NO5S2 and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199247
• Molecular Formula: C25H27NO5S2
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.13
• IUPAC Name: methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)OC)C2=O)ccc1OCc1ccccc1C
• InChI: InChI=1S/C25H27NO5S2/c1-4-30-21-14-18(11-12-20(21)31-16-19-9-6-5-8-17(19)2)15-22-24(28)26(25(32)33-22)13-7-10-23(27)29-3/h5-6,8-9,11-12,14-15H,4,7,10,13,16H2,1-3H3/b22-15-
• InChIKey: TVSODEYQHZPUAF-JCMHNJIXSA-N
• XLogP: 5.13
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	5.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199247) is methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)OC)C2=O)ccc1OCc1ccccc1C.

What is the InChIKey of methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is TVSODEYQHZPUAF-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27NO5S2/c1-4-30-21-14-18(11-12-20(21)31-16-19-9-6-5-8-17(19)2)15-22-24(28)26(25(32)33-22)13-7-10-23(27)29-3/h5-6,8-9,11-12,14-15H,4,7,10,13,16H2,1-3H3/b22-15-.

What are the key properties of methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 485.63 g/mol, XLogP of 5.13, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5Z)-5-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).