ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate

C26H25BrClNO6S — CID 137086069

About ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (PubChem CID 137086069) has the molecular formula C26H25BrClNO6S and a molecular weight of 594.91 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137086069
• Molecular Formula: C26H25BrClNO6S
• Molecular Weight: 594.91 g/mol
• Exact Mass: 593.03
• IUPAC Name: ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate
• SMILES: CCCC(=O)/N=C1\S/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C(O)=C1C(=O)OCC
• InChI: InChI=1S/C26H25BrClNO6S/c1-4-6-22(30)29-25-23(26(32)34-5-2)24(31)21(36-25)12-16-11-19(33-3)20(13-18(16)27)35-14-15-7-9-17(28)10-8-15/h7-13,31H,4-6,14H2,1-3H3/b21-12-,29-25-
• InChIKey: ZTHRGJFKHZNXJR-ZKZIPFBZSA-N
• XLogP: 6.88
• TPSA: 94.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.91
LogP ≤ 5	6.88
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-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate (CID 137086069) is ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2cc(OC)c(OCc3ccc(Cl)cc3)cc2Br)C(O)=C1C(=O)OCC.

What is the InChIKey of ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?

The InChIKey is ZTHRGJFKHZNXJR-ZKZIPFBZSA-N. The full InChI is InChI=1S/C26H25BrClNO6S/c1-4-6-22(30)29-25-23(26(32)34-5-2)24(31)21(36-25)12-16-11-19(33-3)20(13-18(16)27)35-14-15-7-9-17(28)10-8-15/h7-13,31H,4-6,14H2,1-3H3/b21-12-,29-25-.

What are the key properties of ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-5-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate has a molecular weight of 594.91 g/mol, XLogP of 6.88, 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-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-butanoylimino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137086069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).