(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-enoic acid

C32H30N4O6S — CID 69216389

About (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-enoic acid

(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-enoic acid (PubChem CID 69216389) has the molecular formula C32H30N4O6S and a molecular weight of 598.68 g/mol. Its IUPAC name is (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-enoic acid.

Molecular Properties

• Compound Name: (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-enoic acid
• PubChem CID: 69216389
• Molecular Formula: C32H30N4O6S
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.19
• IUPAC Name: (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-enoic acid
• SMILES: CCc1nc(/C=C\c2cn(-c3ccccc3)nc2OCc2ccc(OCc3nc(/C=C/C(=O)O)oc3C)c(OC)c2)cs1
• InChI: InChI=1S/C32H30N4O6S/c1-4-30-33-24(20-43-30)12-11-23-17-36(25-8-6-5-7-9-25)35-32(23)41-18-22-10-13-27(28(16-22)39-3)40-19-26-21(2)42-29(34-26)14-15-31(37)38/h5-17,20H,4,18-19H2,1-3H3,(H,37,38)/b12-11-,15-14+
• InChIKey: FMMZXFTZVQQOSC-GFHFAWEGSA-N
• XLogP: 6.62
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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-enoic acid?

The IUPAC name of (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-enoic acid (CID 69216389) is (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-enoic acid.

What is the SMILES notation for (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-enoic acid?

The canonical SMILES for (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-enoic acid is CCc1nc(/C=C\c2cn(-c3ccccc3)nc2OCc2ccc(OCc3nc(/C=C/C(=O)O)oc3C)c(OC)c2)cs1.

What is the InChIKey of (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-enoic acid?

The InChIKey is FMMZXFTZVQQOSC-GFHFAWEGSA-N. The full InChI is InChI=1S/C32H30N4O6S/c1-4-30-33-24(20-43-30)12-11-23-17-36(25-8-6-5-7-9-25)35-32(23)41-18-22-10-13-27(28(16-22)39-3)40-19-26-21(2)42-29(34-26)14-15-31(37)38/h5-17,20H,4,18-19H2,1-3H3,(H,37,38)/b12-11-,15-14+.

What are the key properties of (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-enoic acid?

(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-enoic acid has a molecular weight of 598.68 g/mol, XLogP of 6.62, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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-enoic acid is sourced from PubChem (CID 69216389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).