ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate

C30H25BrClNO6S — CID 137170624

About ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137170624) has the molecular formula C30H25BrClNO6S and a molecular weight of 642.96 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170624
• Molecular Formula: C30H25BrClNO6S
• Molecular Weight: 642.96 g/mol
• Exact Mass: 641.03
• IUPAC Name: ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C30H25BrClNO6S/c1-3-37-23-14-19(21(31)16-24(23)39-17-18-10-6-5-7-11-18)15-25-27(34)26(30(36)38-4-2)29(40-25)33-28(35)20-12-8-9-13-22(20)32/h5-16,34H,3-4,17H2,1-2H3/b25-15-,33-29-
• InChIKey: GJOGMQVKQCERPO-UTUXFXEISA-N
• XLogP: 7.78
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.96
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (CID 137170624) is ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OCc3ccccc3)cc2Br)S/C1=N\C(=O)c1ccccc1Cl.

What is the InChIKey of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The InChIKey is GJOGMQVKQCERPO-UTUXFXEISA-N. The full InChI is InChI=1S/C30H25BrClNO6S/c1-3-37-23-14-19(21(31)16-24(23)39-17-18-10-6-5-7-11-18)15-25-27(34)26(30(36)38-4-2)29(40-25)33-28(35)20-12-8-9-13-22(20)32/h5-16,34H,3-4,17H2,1-2H3/b25-15-,33-29-.

What are the key properties of ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 642.96 g/mol, XLogP of 7.78, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).