[4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C57H66F4N4O7S — CID 134453333

About [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 134453333) has the molecular formula C57H66F4N4O7S and a molecular weight of 1027.23 g/mol. Its IUPAC name is [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
• PubChem CID: 134453333
• Molecular Formula: C57H66F4N4O7S
• Molecular Weight: 1027.23 g/mol
• Exact Mass: 1026.46
• IUPAC Name: [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(F)(F)Oc4ccc(OCCCCC)cc4/C=N/N(CCCCCCCCCCCC)c4nc5cccnc5s4)c(F)c3F)ccc2c1
• InChI: InChI=1S/C57H66F4N4O7S/c1-4-7-9-10-11-12-13-14-15-18-33-65(56-64-48-23-22-32-62-54(48)73-56)63-40-44-39-46(68-34-19-8-5-2)28-30-49(44)72-57(60,61)47-29-31-50(53(59)52(47)58)71-55(67)43-25-24-42-38-45(27-26-41(42)37-43)69-35-20-16-17-21-36-70-51(66)6-3/h6,22-32,37-40H,3-5,7-21,33-36H2,1-2H3/b63-40+
• InChIKey: WMIUXNZGGBSVCS-KPKMQLGDSA-N
• XLogP: 15.47
• TPSA: 121.67 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 33
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.23
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The IUPAC name of [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 134453333) is [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

What is the SMILES notation for [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The canonical SMILES for [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is C=CC(=O)OCCCCCCOc1ccc2cc(C(=O)Oc3ccc(C(F)(F)Oc4ccc(OCCCCC)cc4/C=N/N(CCCCCCCCCCCC)c4nc5cccnc5s4)c(F)c3F)ccc2c1.

What is the InChIKey of [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

The InChIKey is WMIUXNZGGBSVCS-KPKMQLGDSA-N. The full InChI is InChI=1S/C57H66F4N4O7S/c1-4-7-9-10-11-12-13-14-15-18-33-65(56-64-48-23-22-32-62-54(48)73-56)63-40-44-39-46(68-34-19-8-5-2)28-30-49(44)72-57(60,61)47-29-31-50(53(59)52(47)58)71-55(67)43-25-24-42-38-45(27-26-41(42)37-43)69-35-20-16-17-21-36-70-51(66)6-3/h6,22-32,37-40H,3-5,7-21,33-36H2,1-2H3/b63-40+.

What are the key properties of [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?

[4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 1027.23 g/mol, XLogP of 15.47, 33 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[(E)-[dodecyl([1,3]thiazolo[5,4-b]pyridin-2-yl)hydrazinylidene]methyl]-4-pentoxyphenoxy]-difluoromethyl]-2,3-difluorophenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 134453333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).