ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

C25H22BrNO8S — CID 137137792

About ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate

ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (PubChem CID 137137792) has the molecular formula C25H22BrNO8S and a molecular weight of 576.42 g/mol. Its IUPAC name is ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137137792
• Molecular Formula: C25H22BrNO8S
• Molecular Weight: 576.42 g/mol
• Exact Mass: 575.02
• IUPAC Name: ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N\C(=O)c1ccccc1
• InChI: InChI=1S/C25H22BrNO8S/c1-4-34-25(31)21-22(29)19(36-24(21)27-23(30)14-8-6-5-7-9-14)11-15-10-17(32-2)18(12-16(15)26)35-13-20(28)33-3/h5-12,29H,4,13H2,1-3H3/b19-11-,27-24-
• InChIKey: DTYTVBIVJZPXIE-DSIAFEIJSA-N
• XLogP: 4.71
• TPSA: 120.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.42
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate (CID 137137792) is ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate.

What is the SMILES notation for ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The canonical SMILES for ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N\C(=O)c1ccccc1.

What is the InChIKey of ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

The InChIKey is DTYTVBIVJZPXIE-DSIAFEIJSA-N. The full InChI is InChI=1S/C25H22BrNO8S/c1-4-34-25(31)21-22(29)19(36-24(21)27-23(30)14-8-6-5-7-9-14)11-15-10-17(32-2)18(12-16(15)26)35-13-20(28)33-3/h5-12,29H,4,13H2,1-3H3/b19-11-,27-24-.

What are the key properties of ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate?

ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate has a molecular weight of 576.42 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-2-benzoylimino-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137137792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).