ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate

C34H34N4O6S — CID 86605905

About ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate

ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate (PubChem CID 86605905) has the molecular formula C34H34N4O6S and a molecular weight of 626.74 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate
• PubChem CID: 86605905
• Molecular Formula: C34H34N4O6S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.22
• IUPAC Name: ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1nc(COc2ccc(COc3nn(-c4ccccc4)cc3/C=C\c3csc(CC)n3)cc2OC)c(C)o1
• InChI: InChI=1S/C34H34N4O6S/c1-5-32-35-26(22-45-32)14-13-25-19-38(27-10-8-7-9-11-27)37-34(25)43-20-24-12-15-29(30(18-24)40-4)42-21-28-23(3)44-31(36-28)16-17-33(39)41-6-2/h7-19,22H,5-6,20-21H2,1-4H3/b14-13-,17-16+
• InChIKey: ZXSVDJWVGPYEBY-XYRKOZFRSA-N
• XLogP: 7.10
• TPSA: 110.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate (CID 86605905) is ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1nc(COc2ccc(COc3nn(-c4ccccc4)cc3/C=C\c3csc(CC)n3)cc2OC)c(C)o1.

What is the InChIKey of ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate?

The InChIKey is ZXSVDJWVGPYEBY-XYRKOZFRSA-N. The full InChI is InChI=1S/C34H34N4O6S/c1-5-32-35-26(22-45-32)14-13-25-19-38(27-10-8-7-9-11-27)37-34(25)43-20-24-12-15-29(30(18-24)40-4)42-21-28-23(3)44-31(36-28)16-17-33(39)41-6-2/h7-19,22H,5-6,20-21H2,1-4H3/b14-13-,17-16+.

What are the key properties of ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate?

ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate has a molecular weight of 626.74 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-[[4-[[4-[(Z)-2-(2-ethyl-1,3-thiazol-4-yl)ethenyl]-1-phenylpyrazol-3-yl]oxymethyl]-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]prop-2-enoate is sourced from PubChem (CID 86605905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).