6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

C48H56F3N3O8S — CID 129146525

About 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 129146525) has the molecular formula C48H56F3N3O8S and a molecular weight of 892.05 g/mol. Its IUPAC name is 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

• Compound Name: 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
• PubChem CID: 129146525
• Molecular Formula: C48H56F3N3O8S
• Molecular Weight: 892.05 g/mol
• Exact Mass: 891.37
• IUPAC Name: 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCCOC(O)C=C)cc3)cc2CNN(CC(F)(F)F)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C48H56F3N3O8S/c1-3-45(55)59-29-13-7-5-11-27-57-39-21-17-36(18-22-39)33-61-41-25-26-43(62-34-37-19-23-40(24-20-37)58-28-12-6-8-14-30-60-46(56)4-2)38(31-41)32-52-54(35-48(49,50)51)47-53-42-15-9-10-16-44(42)63-47/h3-4,9-10,15-26,31,45,52,55H,1-2,5-8,11-14,27-30,32-35H2
• InChIKey: NAQKKADYBSVXFB-UHFFFAOYSA-N
• XLogP: 10.66
• TPSA: 120.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.05
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The IUPAC name of 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate (CID 129146525) is 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

What is the SMILES notation for 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The canonical SMILES for 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(COc2ccc(OCc3ccc(OCCCCCCOC(O)C=C)cc3)cc2CNN(CC(F)(F)F)c2nc3ccccc3s2)cc1.

What is the InChIKey of 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

The InChIKey is NAQKKADYBSVXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56F3N3O8S/c1-3-45(55)59-29-13-7-5-11-27-57-39-21-17-36(18-22-39)33-61-41-25-26-43(62-34-37-19-23-40(24-20-37)58-28-12-6-8-14-30-60-46(56)4-2)38(31-41)32-52-54(35-48(49,50)51)47-53-42-15-9-10-16-44(42)63-47/h3-4,9-10,15-26,31,45,52,55H,1-2,5-8,11-14,27-30,32-35H2.

What are the key properties of 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate?

6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 892.05 g/mol, XLogP of 10.66, 30 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-[[2-(1,3-benzothiazol-2-yl)-2-(2,2,2-trifluoroethyl)hydrazinyl]methyl]-4-[[4-[6-(1-hydroxyprop-2-enoxy)hexoxy]phenyl]methoxy]phenoxy]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 129146525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).