[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate

C155H149F4N11O16S4 — CID 172964526

About [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate

[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate (PubChem CID 172964526) has the molecular formula C155H149F4N11O16S4 and a molecular weight of 2626.22 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate
• PubChem CID: 172964526
• Molecular Formula: C155H149F4N11O16S4
• Molecular Weight: 2626.22 g/mol
• Exact Mass: 2624.00
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(CCCC)cc4)cc3F)c(/C=N/N(CCCO)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc(OCc4ccc(OCCC)cc4)c(/C=N/N(c4nc5ccccc5s4)c4nc5ccccc5s4)c3)cc2F)cc1.CCCc1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc5cc(OCCCCCCOCC6(CC)COC6)ccc5c4)c(F)c3/C=N/N(CCCCC#N)c3nc4ccccc4s3)c(F)c2)cc1
• InChI: InChI=1S/C57H58F2N4O5S.C49H41FN4O5S2.C49H50FN3O6S/c1-3-14-40-17-19-41(20-18-40)44-24-26-48(50(58)35-44)47-27-28-52(54(59)49(47)36-61-63(30-11-7-10-29-60)56-62-51-15-8-9-16-53(51)69-56)68-55(64)45-22-21-43-34-46(25-23-42(43)33-45)67-32-13-6-5-12-31-65-37-57(4-2)38-66-39-57;1-3-26-56-38-20-14-33(15-21-38)32-59-44-25-19-35(36-18-24-40(41(50)30-36)34-16-22-39(23-17-34)57-27-9-28-58-47(55)4-2)29-37(44)31-51-54(48-52-42-10-5-7-12-45(42)60-48)49-53-43-11-6-8-13-46(43)61-49;1-3-5-13-35-16-18-36(19-17-35)38-22-26-43(44(50)33-38)42-27-25-41(32-39(42)34-51-53(28-12-29-54)49-52-45-14-8-9-15-46(45)60-49)59-48(56)37-20-23-40(24-21-37)57-30-10-6-7-11-31-58-47(55)4-2/h8-9,15-28,33-36H,3-7,10-14,30-32,37-39H2,1-2H3;4-8,10-25,29-31H,2-3,9,26-28,32H2,1H3;4,8-9,14-27,32-34,54H,2-3,5-7,10-13,28-31H2,1H3/b61-36+;51-31+;51-34+
• InChIKey: WXODAVQZRYYVKR-ZMNYVBHESA-N
• XLogP: 37.79
• TPSA: 312.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 64
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2626.22
LogP ≤ 5	37.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

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 [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate (CID 172964526) is [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(-c4ccc(CCCC)cc4)cc3F)c(/C=N/N(CCCO)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCOc1ccc(-c2ccc(-c3ccc(OCc4ccc(OCCC)cc4)c(/C=N/N(c4nc5ccccc5s4)c4nc5ccccc5s4)c3)cc2F)cc1.CCCc1ccc(-c2ccc(-c3ccc(OC(=O)c4ccc5cc(OCCCCCCOCC6(CC)COC6)ccc5c4)c(F)c3/C=N/N(CCCCC#N)c3nc4ccccc4s3)c(F)c2)cc1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate?

The InChIKey is WXODAVQZRYYVKR-ZMNYVBHESA-N. The full InChI is InChI=1S/C57H58F2N4O5S.C49H41FN4O5S2.C49H50FN3O6S/c1-3-14-40-17-19-41(20-18-40)44-24-26-48(50(58)35-44)47-27-28-52(54(59)49(47)36-61-63(30-11-7-10-29-60)56-62-51-15-8-9-16-53(51)69-56)68-55(64)45-22-21-43-34-46(25-23-42(43)33-45)67-32-13-6-5-12-31-65-37-57(4-2)38-66-39-57;1-3-26-56-38-20-14-33(15-21-38)32-59-44-25-19-35(36-18-24-40(41(50)30-36)34-16-22-39(23-17-34)57-27-9-28-58-47(55)4-2)29-37(44)31-51-54(48-52-42-10-5-7-12-45(42)60-48)49-53-43-11-6-8-13-46(43)61-49;1-3-5-13-35-16-18-36(19-17-35)38-22-26-43(44(50)33-38)42-27-25-41(32-39(42)34-51-53(28-12-29-54)49-52-45-14-8-9-15-46(45)60-49)59-48(56)37-20-23-40(24-21-37)57-30-10-6-7-11-31-58-47(55)4-2/h8-9,15-28,33-36H,3-7,10-14,30-32,37-39H2,1-2H3;4-8,10-25,29-31H,2-3,9,26-28,32H2,1H3;4,8-9,14-27,32-34,54H,2-3,5-7,10-13,28-31H2,1H3/b61-36+;51-31+;51-34+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate?

[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate has a molecular weight of 2626.22 g/mol, XLogP of 37.79, 64 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-2-fluoro-4-[2-fluoro-4-(4-propylphenyl)phenyl]phenyl] 6-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]naphthalene-2-carboxylate;[3-[(E)-[1,3-benzothiazol-2-yl(3-hydroxypropyl)hydrazinylidene]methyl]-4-[4-(4-butylphenyl)-2-fluorophenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;3-[4-[4-[3-[(E)-[bis(1,3-benzothiazol-2-yl)hydrazinylidene]methyl]-4-[(4-propoxyphenyl)methoxy]phenyl]-2-fluorophenyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 172964526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).