methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

C17H14Br2N4O5S — CID 172926538

About methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate

methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (PubChem CID 172926538) has the molecular formula C17H14Br2N4O5S and a molecular weight of 546.20 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

Molecular Properties

• Compound Name: methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• PubChem CID: 172926538
• Molecular Formula: C17H14Br2N4O5S
• Molecular Weight: 546.20 g/mol
• Exact Mass: 543.91
• IUPAC Name: methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate
• SMILES: CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)c(Br)c(Br)c1OCC#N
• InChI: InChI=1S/C17H14Br2N4O5S/c1-3-27-10-6-9(13(18)14(19)15(10)28-5-4-20)8-21-23-17-22-16(25)11(29-17)7-12(24)26-2/h6-8H,3,5H2,1-2H3,(H,22,23,25)/b11-7+,21-8?
• InChIKey: IRMQEBGNUOHZKB-XLDFUKHZSA-N
• XLogP: 3.12
• TPSA: 122.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.20
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The IUPAC name of methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate (CID 172926538) is methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate.

What is the SMILES notation for methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The canonical SMILES for methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)c(Br)c(Br)c1OCC#N.

What is the InChIKey of methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

The InChIKey is IRMQEBGNUOHZKB-XLDFUKHZSA-N. The full InChI is InChI=1S/C17H14Br2N4O5S/c1-3-27-10-6-9(13(18)14(19)15(10)28-5-4-20)8-21-23-17-22-16(25)11(29-17)7-12(24)26-2/h6-8H,3,5H2,1-2H3,(H,22,23,25)/b11-7+,21-8?.

What are the key properties of methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate?

methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate has a molecular weight of 546.20 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[(2Z)-2-[[2,3-dibromo-4-(cyanomethoxy)-5-ethoxyphenyl]methylidenehydrazinylidene]-4-oxo-1,3-thiazolidin-5-ylidene]acetate is sourced from PubChem (CID 172926538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).