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

C25H23BrClNO6S — CID 137170366

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

ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137170366) has the molecular formula C25H23BrClNO6S and a molecular weight of 580.88 g/mol. Its IUPAC name is ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170366
• Molecular Formula: C25H23BrClNO6S
• Molecular Weight: 580.88 g/mol
• Exact Mass: 579.01
• IUPAC Name: ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OCC)c(OCC)cc2Br)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H23BrClNO6S/c1-4-32-18-11-14(16(26)13-19(18)33-5-2)12-20-22(29)21(25(31)34-6-3)24(35-20)28-23(30)15-9-7-8-10-17(15)27/h7-13,29H,4-6H2,1-3H3/b20-12-,28-24-
• InChIKey: BHPAYILBIVWXPO-KHDOJOCFSA-N
• XLogP: 6.60
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.88
LogP ≤ 5	6.60
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-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (CID 137170366) is ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

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

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

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

The InChIKey is BHPAYILBIVWXPO-KHDOJOCFSA-N. The full InChI is InChI=1S/C25H23BrClNO6S/c1-4-32-18-11-14(16(26)13-19(18)33-5-2)12-20-22(29)21(25(31)34-6-3)24(35-20)28-23(30)15-9-7-8-10-17(15)27/h7-13,29H,4-6H2,1-3H3/b20-12-,28-24-.

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

ethyl (5Z)-5-[(2-bromo-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 580.88 g/mol, XLogP of 6.60, 8 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-4,5-diethoxyphenyl)methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).