methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C26H28BrNO5S2 — CID 19197883

About methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19197883) has the molecular formula C26H28BrNO5S2 and a molecular weight of 578.55 g/mol. Its IUPAC name is methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19197883
• Molecular Formula: C26H28BrNO5S2
• Molecular Weight: 578.55 g/mol
• Exact Mass: 577.06
• IUPAC Name: methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)cc(Br)c1OCCC(C)C
• InChI: InChI=1S/C26H28BrNO5S2/c1-5-32-20-14-17(13-19(27)23(20)33-12-11-16(2)3)15-21-24(29)28(26(34)35-21)22(25(30)31-4)18-9-7-6-8-10-18/h6-10,13-16,22H,5,11-12H2,1-4H3/b21-15+
• InChIKey: CEQBNWMAJQXWSA-RCCKNPSSSA-N
• XLogP: 6.39
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.55
LogP ≤ 5	6.39
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 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19197883) is methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCOc1cc(/C=C2/SC(=S)N(C(C(=O)OC)c3ccccc3)C2=O)cc(Br)c1OCCC(C)C.

What is the InChIKey of methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is CEQBNWMAJQXWSA-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H28BrNO5S2/c1-5-32-20-14-17(13-19(27)23(20)33-12-11-16(2)3)15-21-24(29)28(26(34)35-21)22(25(30)31-4)18-9-7-6-8-10-18/h6-10,13-16,22H,5,11-12H2,1-4H3/b21-15+.

What are the key properties of methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 578.55 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(5E)-5-[[3-bromo-5-ethoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19197883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).