ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C25H23Cl2NO5S — CID 137085554

About ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137085554) has the molecular formula C25H23Cl2NO5S and a molecular weight of 520.43 g/mol. Its IUPAC name is ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137085554
• Molecular Formula: C25H23Cl2NO5S
• Molecular Weight: 520.43 g/mol
• Exact Mass: 519.07
• IUPAC Name: ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(O)=C1C(=O)OCC
• InChI: InChI=1S/C25H23Cl2NO5S/c1-3-5-21(29)28-24-22(25(31)32-4-2)23(30)20(34-24)12-15-6-10-18(11-7-15)33-14-16-8-9-17(26)13-19(16)27/h6-13,30H,3-5,14H2,1-2H3/b20-12-,28-24-
• InChIKey: AFIAOBBXWYRMHH-KHDOJOCFSA-N
• XLogP: 6.76
• TPSA: 85.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.43
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137085554) is ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCCC(=O)/N=C1\S/C(=C\c2ccc(OCc3ccc(Cl)cc3Cl)cc2)C(O)=C1C(=O)OCC.

What is the InChIKey of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is AFIAOBBXWYRMHH-KHDOJOCFSA-N. The full InChI is InChI=1S/C25H23Cl2NO5S/c1-3-5-21(29)28-24-22(25(31)32-4-2)23(30)20(34-24)12-15-6-10-18(11-7-15)33-14-16-8-9-17(26)13-19(16)27/h6-13,30H,3-5,14H2,1-2H3/b20-12-,28-24-.

What are the key properties of ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 520.43 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-butanoylimino-5-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137085554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).