[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C185H202F5N13O25S4 — CID 172934100

About [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 172934100) has the molecular formula C185H202F5N13O25S4 and a molecular weight of 3230.97 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 172934100
• Molecular Formula: C185H202F5N13O25S4
• Molecular Weight: 3230.97 g/mol
• Exact Mass: 3228.37
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(-c2ccc(CCC(=O)Oc3ccc(-c4ccc(CCC)cc4)cc3F)c(/C=N/N(C)c3nc4ccccc4s3)c2F)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)c(/C=N/N(CCCC)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)c2)cc1.CCCc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCCCCOCC4(CC)COC4)c(C)c3)cc2/C=N/N(CCCCC#N)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C51H60N4O7S.C46H43F2N3O5S.C45H46F3N3O8S.C43H53N3O5S/c1-4-15-39-18-20-41(21-19-39)48(56)61-31-26-40-22-24-44(33-43(40)34-53-55(28-12-8-11-27-52)50-54-45-16-9-10-17-47(45)63-50)62-49(57)42-23-25-46(38(3)32-42)60-30-14-7-6-13-29-58-35-51(5-2)36-59-37-51;1-5-9-31-12-14-32(15-13-31)35-19-24-41(39(47)28-35)56-43(52)25-20-34-18-23-37(33-16-21-36(22-17-33)54-26-8-27-55-45(53)30(2)3)44(48)38(34)29-49-51(4)46-50-40-10-6-7-11-42(40)57-46;1-3-5-27-55-35-21-17-33(18-22-35)43(54)59-39-24-23-37(58-42(53)32-15-19-36(20-16-32)56-28-10-6-7-11-29-57-41(52)4-2)30-34(39)31-49-51(26-12-25-45(46,47)48)44-50-38-13-8-9-14-40(38)60-44;1-4-7-27-46(43-45-39-15-10-11-16-40(39)52-43)44-31-35-30-37(25-26-38(35)33-19-17-32(14-5-2)18-20-33)51-42(48)34-21-23-36(24-22-34)49-28-12-8-9-13-29-50-41(47)6-3/h9-10,16-25,32-34H,4-8,11-15,26,28-31,35-37H2,1-3H3;6-7,10-19,21-24,28-29H,2,5,8-9,20,25-27H2,1,3-4H3;4,8-9,13-24,30-31H,2-3,5-7,10-12,25-29H2,1H3;6,10-11,15-16,21-26,30-33H,3-5,7-9,12-14,17-20,27-29H2,1-2H3/b53-34+;49-29+;49-31+;44-31+
• InChIKey: QLBJNJGIYDBRMP-ZAHWNXQPSA-N
• XLogP: 43.51
• TPSA: 439.06 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 86
• Heavy Atoms: 232
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3230.97
LogP ≤ 5	43.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 172934100) is [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=C(C)C(=O)OCCCOc1ccc(-c2ccc(CCC(=O)Oc3ccc(-c4ccc(CCC)cc4)cc3F)c(/C=N/N(C)c3nc4ccccc4s3)c2F)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C3CCC(CCC)CC3)c(/C=N/N(CCCC)c3nc4ccccc4s3)c2)cc1.C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCC)cc3)c(/C=N/N(CCCC(F)(F)F)c3nc4ccccc4s3)c2)cc1.CCCc1ccc(C(=O)OCCc2ccc(OC(=O)c3ccc(OCCCCCCOCC4(CC)COC4)c(C)c3)cc2/C=N/N(CCCCC#N)c2nc3ccccc3s2)cc1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is QLBJNJGIYDBRMP-ZAHWNXQPSA-N. The full InChI is InChI=1S/C51H60N4O7S.C46H43F2N3O5S.C45H46F3N3O8S.C43H53N3O5S/c1-4-15-39-18-20-41(21-19-39)48(56)61-31-26-40-22-24-44(33-43(40)34-53-55(28-12-8-11-27-52)50-54-45-16-9-10-17-47(45)63-50)62-49(57)42-23-25-46(38(3)32-42)60-30-14-7-6-13-29-58-35-51(5-2)36-59-37-51;1-5-9-31-12-14-32(15-13-31)35-19-24-41(39(47)28-35)56-43(52)25-20-34-18-23-37(33-16-21-36(22-17-33)54-26-8-27-55-45(53)30(2)3)44(48)38(34)29-49-51(4)46-50-40-10-6-7-11-42(40)57-46;1-3-5-27-55-35-21-17-33(18-22-35)43(54)59-39-24-23-37(58-42(53)32-15-19-36(20-16-32)56-28-10-6-7-11-29-57-41(52)4-2)30-34(39)31-49-51(26-12-25-45(46,47)48)44-50-38-13-8-9-14-40(38)60-44;1-4-7-27-46(43-45-39-15-10-11-16-40(39)52-43)44-31-35-30-37(25-26-38(35)33-19-17-32(14-5-2)18-20-33)51-42(48)34-21-23-36(24-22-34)49-28-12-8-9-13-29-50-41(47)6-3/h9-10,16-25,32-34H,4-8,11-15,26,28-31,35-37H2,1-3H3;6-7,10-19,21-24,28-29H,2,5,8-9,20,25-27H2,1,3-4H3;4,8-9,13-24,30-31H,2-3,5-7,10-12,25-29H2,1H3;6,10-11,15-16,21-26,30-33H,3-5,7-9,12-14,17-20,27-29H2,1-2H3/b53-34+;49-29+;49-31+;44-31+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 3230.97 g/mol, XLogP of 43.51, 86 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-[(E)-[1,3-benzothiazol-2-yl(4-cyanobutyl)hydrazinylidene]methyl]-4-[2-(4-propylbenzoyl)oxyethyl]phenyl] 4-[6-[(3-ethyloxetan-3-yl)methoxy]hexoxy]-3-methylbenzoate;3-[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-2-fluoro-4-[3-[2-fluoro-4-(4-propylphenyl)phenoxy]-3-oxopropyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate;[3-[(E)-[1,3-benzothiazol-2-yl(4,4,4-trifluorobutyl)hydrazinylidene]methyl]-4-(4-butoxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 172934100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).