ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C24H24BrNO5S2 — CID 19198059

About ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198059) has the molecular formula C24H24BrNO5S2 and a molecular weight of 550.50 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198059
• Molecular Formula: C24H24BrNO5S2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.03
• IUPAC Name: ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCOc1c(Br)cc(/C=C2\SC(=S)N(C(C(=O)OCC)c3ccccc3)C2=O)cc1OC
• InChI: InChI=1S/C24H24BrNO5S2/c1-4-11-31-21-17(25)12-15(13-18(21)29-3)14-19-22(27)26(24(32)33-19)20(23(28)30-5-2)16-9-7-6-8-10-16/h6-10,12-14,20H,4-5,11H2,1-3H3/b19-14-
• InChIKey: IZAZWRVHQHEFPV-RGEXLXHISA-N
• XLogP: 5.75
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	5.75
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 ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198059) is ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

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

The canonical SMILES for ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOc1c(Br)cc(/C=C2\SC(=S)N(C(C(=O)OCC)c3ccccc3)C2=O)cc1OC.

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

The InChIKey is IZAZWRVHQHEFPV-RGEXLXHISA-N. The full InChI is InChI=1S/C24H24BrNO5S2/c1-4-11-31-21-17(25)12-15(13-18(21)29-3)14-19-22(27)26(24(32)33-19)20(23(28)30-5-2)16-9-7-6-8-10-16/h6-10,12-14,20H,4-5,11H2,1-3H3/b19-14-.

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

ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 550.50 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).