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

C28H24BrNO5S2 — CID 19198062

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

ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198062) has the molecular formula C28H24BrNO5S2 and a molecular weight of 598.54 g/mol. Its IUPAC name is ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198062
• Molecular Formula: C28H24BrNO5S2
• Molecular Weight: 598.54 g/mol
• Exact Mass: 597.03
• IUPAC Name: ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S
• InChI: InChI=1S/C28H24BrNO5S2/c1-3-34-27(32)24(20-12-8-5-9-13-20)30-26(31)23(37-28(30)36)16-19-14-21(29)25(22(15-19)33-2)35-17-18-10-6-4-7-11-18/h4-16,24H,3,17H2,1-2H3/b23-16-
• InChIKey: XXJNGAOPJVYLAE-KQWNVCNZSA-N
• XLogP: 6.54
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	6.54
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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198062) is ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)N1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)SC1=S.

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

The InChIKey is XXJNGAOPJVYLAE-KQWNVCNZSA-N. The full InChI is InChI=1S/C28H24BrNO5S2/c1-3-34-27(32)24(20-12-8-5-9-13-20)30-26(31)23(37-28(30)36)16-19-14-21(29)25(22(15-19)33-2)35-17-18-10-6-4-7-11-18/h4-16,24H,3,17H2,1-2H3/b23-16-.

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

ethyl 2-[(5Z)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 598.54 g/mol, XLogP of 6.54, 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-phenylmethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).