methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C19H23NO5S2 — CID 19198650

About methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 19198650) has the molecular formula C19H23NO5S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• PubChem CID: 19198650
• Molecular Formula: C19H23NO5S2
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.10
• IUPAC Name: methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)ccc1OC(C)C
• InChI: InChI=1S/C19H23NO5S2/c1-5-24-15-10-13(6-7-14(15)25-12(2)3)11-16-18(22)20(19(26)27-16)9-8-17(21)23-4/h6-7,10-12H,5,8-9H2,1-4H3/b16-11-
• InChIKey: PQAYHWBMUOTCOS-WJDWOHSUSA-N
• XLogP: 3.64
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.53
LogP ≤ 5	3.64
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 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The IUPAC name of methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 19198650) is methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The canonical SMILES for methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is CCOc1cc(/C=C2\SC(=S)N(CCC(=O)OC)C2=O)ccc1OC(C)C.

What is the InChIKey of methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

The InChIKey is PQAYHWBMUOTCOS-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H23NO5S2/c1-5-24-15-10-13(6-7-14(15)25-12(2)3)11-16-18(22)20(19(26)27-16)9-8-17(21)23-4/h6-7,10-12H,5,8-9H2,1-4H3/b16-11-.

What are the key properties of methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?

methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 409.53 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(5Z)-5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 19198650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).