2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate

C58H70F3N3O9S — CID 139537914

About 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate

2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 139537914) has the molecular formula C58H70F3N3O9S and a molecular weight of 1042.27 g/mol. Its IUPAC name is 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate
• PubChem CID: 139537914
• Molecular Formula: C58H70F3N3O9S
• Molecular Weight: 1042.27 g/mol
• Exact Mass: 1041.48
• IUPAC Name: 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate
• SMILES: C=C(C(=O)OCCOC1CCC(C2CCC(COc3ccc4c(/C=N/N(CCCCO/C=C/C)c5nc6ccccc6s5)c(OCc5ccc(OCCCOC6OC6(C)C)cc5)ccc4c3)CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C58H70F3N3O9S/c1-5-30-66-31-9-8-29-64(56-63-51-11-6-7-12-53(51)74-56)62-37-50-49-27-26-48(36-45(49)21-28-52(50)72-39-42-15-22-46(23-16-42)67-32-10-33-70-55-57(3,4)73-55)71-38-41-13-17-43(18-14-41)44-19-24-47(25-20-44)68-34-35-69-54(65)40(2)58(59,60)61/h5-7,11-12,15-16,21-23,26-28,30,36-37,41,43-44,47,55H,2,8-10,13-14,17-20,24-25,29,31-35,38-39H2,1,3-4H3/b30-5+,62-37+
• InChIKey: VZJXEGKISJRKIR-IAQIBMDKSA-N
• XLogP: 13.54
• TPSA: 122.70 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.27
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?

The IUPAC name of 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate (CID 139537914) is 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate.

What is the SMILES notation for 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?

The canonical SMILES for 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OCCOC1CCC(C2CCC(COc3ccc4c(/C=N/N(CCCCO/C=C/C)c5nc6ccccc6s5)c(OCc5ccc(OCCCOC6OC6(C)C)cc5)ccc4c3)CC2)CC1)C(F)(F)F.

What is the InChIKey of 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?

The InChIKey is VZJXEGKISJRKIR-IAQIBMDKSA-N. The full InChI is InChI=1S/C58H70F3N3O9S/c1-5-30-66-31-9-8-29-64(56-63-51-11-6-7-12-53(51)74-56)62-37-50-49-27-26-48(36-45(49)21-28-52(50)72-39-42-15-22-46(23-16-42)67-32-10-33-70-55-57(3,4)73-55)71-38-41-13-17-43(18-14-41)44-19-24-47(25-20-44)68-34-35-69-54(65)40(2)58(59,60)61/h5-7,11-12,15-16,21-23,26-28,30,36-37,41,43-44,47,55H,2,8-10,13-14,17-20,24-25,29,31-35,38-39H2,1,3-4H3/b30-5+,62-37+.

What are the key properties of 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate?

2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 1042.27 g/mol, XLogP of 13.54, 27 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[[5-[(E)-[1,3-benzothiazol-2-yl-[4-[(E)-prop-1-enoxy]butyl]hydrazinylidene]methyl]-6-[[4-[3-(3,3-dimethyloxiran-2-yl)oxypropoxy]phenyl]methoxy]naphthalen-2-yl]oxymethyl]cyclohexyl]cyclohexyl]oxyethyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 139537914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).