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

C25H21BrClNO8S — CID 137170686

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

ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (PubChem CID 137170686) has the molecular formula C25H21BrClNO8S and a molecular weight of 610.87 g/mol. Its IUPAC name is ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• PubChem CID: 137170686
• Molecular Formula: C25H21BrClNO8S
• Molecular Weight: 610.87 g/mol
• Exact Mass: 608.99
• IUPAC Name: ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate
• SMILES: CCOC(=O)C1=C(O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)S/C1=N\C(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H21BrClNO8S/c1-4-35-25(32)21-22(30)19(37-24(21)28-23(31)14-7-5-6-8-16(14)27)10-13-9-17(33-2)18(11-15(13)26)36-12-20(29)34-3/h5-11,30H,4,12H2,1-3H3/b19-10-,28-24-
• InChIKey: QMXLMLAABSWUFV-FMSIELJMSA-N
• XLogP: 5.36
• TPSA: 120.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.87
LogP ≤ 5	5.36
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)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate?

The IUPAC name of ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate (CID 137170686) is ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate.

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

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

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

The InChIKey is QMXLMLAABSWUFV-FMSIELJMSA-N. The full InChI is InChI=1S/C25H21BrClNO8S/c1-4-35-25(32)21-22(30)19(37-24(21)28-23(31)14-7-5-6-8-16(14)27)10-13-9-17(33-2)18(11-15(13)26)36-12-20(29)34-3/h5-11,30H,4,12H2,1-3H3/b19-10-,28-24-.

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

ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate has a molecular weight of 610.87 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5Z)-5-[[2-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2-(2-chlorobenzoyl)imino-4-hydroxythiophene-3-carboxylate is sourced from PubChem (CID 137170686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).