4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate

C66H83N3O18S — CID 139538005

IUPAC4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC5CCC(C(=O)OCCCCOC(=O)C=C)CC5)CC4)c(/C=N/N(CCCCOC(=O)C(=C)C)c4nc5ccccc5s4)c3)CC2)CC1
InChIInChI=1S/C66H83N3O18S/c1-5-57(70)79-36-11-13-39-82-60(73)44-25-29-51(30-26-44)84-62(75)46-17-19-48(20-18-46)64(77)86-53-33-34-55(50(41-53)42-67-69(35-9-10-38-81-59(72)43(3)4)66-68-54-15-7-8-16-56(54)88-66)87-65(78)49-23-21-47(22-24-49)63(76)85-52-31-27-45(28-32-52)61(74)83-40-14-12-37-80-58(71)6-2/h5-8,15-16,33-34,41-42,44-49,51-52H,1-3,9-14,17-32,35-40H2,4H3/b67-42+
InChIKeyWFAICIHGORHFLU-UVJFVMBGSA-N
MW1238.46 g/mol
LogP10.77
Rot. Bonds31

About 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate (PubChem CID 139538005) has the molecular formula C66H83N3O18S and a molecular weight of 1238.46 g/mol. Its IUPAC name is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
PubChem CID139538005
Molecular FormulaC66H83N3O18S
Molecular Weight1238.46 g/mol
Exact Mass1237.54
IUPAC Name4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCOC(=O)C1CCC(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC5CCC(C(=O)OCCCCOC(=O)C=C)CC5)CC4)c(/C=N/N(CCCCOC(=O)C(=C)C)c4nc5ccccc5s4)c3)CC2)CC1
InChIInChI=1S/C66H83N3O18S/c1-5-57(70)79-36-11-13-39-82-60(73)44-25-29-51(30-26-44)84-62(75)46-17-19-48(20-18-46)64(77)86-53-33-34-55(50(41-53)42-67-69(35-9-10-38-81-59(72)43(3)4)66-68-54-15-7-8-16-56(54)88-66)87-65(78)49-23-21-47(22-24-49)63(76)85-52-31-27-45(28-32-52)61(74)83-40-14-12-37-80-58(71)6-2/h5-8,15-16,33-34,41-42,44-49,51-52H,1-3,9-14,17-32,35-40H2,4H3/b67-42+
InChIKeyWFAICIHGORHFLU-UVJFVMBGSA-N
XLogP10.77
TPSA265.19 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001238.46
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

Analyze 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[6-(2-methylprop-2-enoyloxy)hexyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 139538009
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(6-prop-2-enoyloxyhexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 139537963
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate
CID 130417180
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(butyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[3-[(E)-[1,3-benzothiazol-2-yl(pentyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate;4-O-[3-[(E)-[1,3-benzothiazol-2-yl(propyl)hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate;methane
CID 172949627
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(12-prop-2-enoyloxydodecoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187889
4-O-[3-[[1,3-benzothiazol-2-yl(2-phenoxyethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123723722
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(2-prop-2-enoyloxyethyl)hydrazinylidene]methyl]-4-[4-(4-methylphenoxy)carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;6-methoxyhexyl prop-2-enoate
CID 172945894
4-O-[3-[[1,3-benzothiazol-2-yl(2-methylpropyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123765410
4-O-[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]naphthalen-2-yl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 168734528
4-O-[3-[[1,3-benzothiazol-2-yl-[2-(1,3-dioxan-2-yl)ethyl]hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123823904
[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 165160122
4-O-[4-(4-acetylcyclohexanecarbonyl)oxy-3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 118187862

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate (CID 139538005) is 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCOC(=O)C1CCC(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC5CCC(C(=O)OCCCCOC(=O)C=C)CC5)CC4)c(/C=N/N(CCCCOC(=O)C(=C)C)c4nc5ccccc5s4)c3)CC2)CC1.
What is the InChIKey of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is WFAICIHGORHFLU-UVJFVMBGSA-N. The full InChI is InChI=1S/C66H83N3O18S/c1-5-57(70)79-36-11-13-39-82-60(73)44-25-29-51(30-26-44)84-62(75)46-17-19-48(20-18-46)64(77)86-53-33-34-55(50(41-53)42-67-69(35-9-10-38-81-59(72)43(3)4)66-68-54-15-7-8-16-56(54)88-66)87-65(78)49-23-21-47(22-24-49)63(76)85-52-31-27-45(28-32-52)61(74)83-40-14-12-37-80-58(71)6-2/h5-8,15-16,33-34,41-42,44-49,51-52H,1-3,9-14,17-32,35-40H2,4H3/b67-42+.
What are the key properties of 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate?
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1238.46 g/mol, XLogP of 10.77, 31 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(2-methylprop-2-enoyloxy)butyl]hydrazinylidene]methyl]-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 139538005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).