ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

C23H19BrN2O5S — CID 137120458

About ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate

ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (PubChem CID 137120458) has the molecular formula C23H19BrN2O5S and a molecular weight of 515.39 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• PubChem CID: 137120458
• Molecular Formula: C23H19BrN2O5S
• Molecular Weight: 515.39 g/mol
• Exact Mass: 514.02
• IUPAC Name: ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC#N)cc2Br)S/C1=N\c1ccccc1
• InChI: InChI=1S/C23H19BrN2O5S/c1-3-30-23(28)20-21(27)19(32-22(20)26-15-7-5-4-6-8-15)12-14-11-17(29-2)18(13-16(14)24)31-10-9-25/h4-8,11-13,27H,3,10H2,1-2H3/b19-12-,26-22-
• InChIKey: OGLDUEGFSZULOL-RDMANLHCSA-N
• XLogP: 5.55
• TPSA: 101.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate (CID 137120458) is ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC#N)cc2Br)S/C1=N\c1ccccc1.

What is the InChIKey of ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

The InChIKey is OGLDUEGFSZULOL-RDMANLHCSA-N. The full InChI is InChI=1S/C23H19BrN2O5S/c1-3-30-23(28)20-21(27)19(32-22(20)26-15-7-5-4-6-8-15)12-14-11-17(29-2)18(13-16(14)24)31-10-9-25/h4-8,11-13,27H,3,10H2,1-2H3/b19-12-,26-22-.

What are the key properties of ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate?

ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate has a molecular weight of 515.39 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[2-bromo-4-(cyanomethoxy)-5-methoxyphenyl]methylidene]-4-hydroxy-2-phenyliminothiophene-3-carboxylate is sourced from PubChem (CID 137120458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).