4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

C74H74N4O16S2 — CID 162491221

IUPAC4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(-c4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OCCCCCCOC(=O)C=C)cc6)CC5)c(/C=N/Oc5nc6ccccc6s5)c4)cc3/C=N/Oc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C74H74N4O16S2/c1-3-67(79)87-43-15-7-5-13-41-85-57-31-35-59(36-32-57)89-69(81)49-21-25-51(26-22-49)71(83)91-63-39-29-53(45-55(63)47-75-93-73-77-61-17-9-11-19-65(61)95-73)54-30-40-64(56(46-54)48-76-94-74-78-62-18-10-12-20-66(62)96-74)92-72(84)52-27-23-50(24-28-52)70(82)90-60-37-33-58(34-38-60)86-42-14-6-8-16-44-88-68(80)4-2/h3-4,9-12,17-20,29-40,45-52H,1-2,5-8,13-16,21-28,41-44H2/b75-47+,76-48+
InChIKeyUBDAJZOYDPECCB-WEKISFEBSA-N
MW1339.55 g/mol
LogP15.37
Rot. Bonds33

About 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate

4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 162491221) has the molecular formula C74H74N4O16S2 and a molecular weight of 1339.55 g/mol. Its IUPAC name is 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID162491221
Molecular FormulaC74H74N4O16S2
Molecular Weight1339.55 g/mol
Exact Mass1338.45
IUPAC Name4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(-c4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OCCCCCCOC(=O)C=C)cc6)CC5)c(/C=N/Oc5nc6ccccc6s5)c4)cc3/C=N/Oc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C74H74N4O16S2/c1-3-67(79)87-43-15-7-5-13-41-85-57-31-35-59(36-32-57)89-69(81)49-21-25-51(26-22-49)71(83)91-63-39-29-53(45-55(63)47-75-93-73-77-61-17-9-11-19-65(61)95-73)54-30-40-64(56(46-54)48-76-94-74-78-62-18-10-12-20-66(62)96-74)92-72(84)52-27-23-50(24-28-52)70(82)90-60-37-33-58(34-38-60)86-42-14-6-8-16-44-88-68(80)4-2/h3-4,9-12,17-20,29-40,45-52H,1-2,5-8,13-16,21-28,41-44H2/b75-47+,76-48+
InChIKeyUBDAJZOYDPECCB-WEKISFEBSA-N
XLogP15.37
TPSA245.22 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.55
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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'}

Analyze 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

4-O-[2-[(E)-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)hydrazinylidene]methyl]-4-[3-[(E)-[1,3-benzothiazol-2-yl(oxolan-2-ylmethyl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 162491288
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-[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 139459355
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[4-(hydroxymethyl)phenyl]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 118187868
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
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]-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-[(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-[2-[(E)-[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;formaldehyde
CID 172950171
4-O-[3-[(E)-[1,3-benzothiazol-2-yl-[1-(ethenylideneamino)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 118187904
4-O-[3-[(1,3-benzothiazol-2-yldiazenyl)methyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 123924925
4-O-[2-[(E)-[1,3-benzothiazol-2-yl(phenacyl)hydrazinylidene]methyl]-4-methoxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128365

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate (CID 162491221) is 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(-c4ccc(OC(=O)C5CCC(C(=O)Oc6ccc(OCCCCCCOC(=O)C=C)cc6)CC5)c(/C=N/Oc5nc6ccccc6s5)c4)cc3/C=N/Oc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is UBDAJZOYDPECCB-WEKISFEBSA-N. The full InChI is InChI=1S/C74H74N4O16S2/c1-3-67(79)87-43-15-7-5-13-41-85-57-31-35-59(36-32-57)89-69(81)49-21-25-51(26-22-49)71(83)91-63-39-29-53(45-55(63)47-75-93-73-77-61-17-9-11-19-65(61)95-73)54-30-40-64(56(46-54)48-76-94-74-78-62-18-10-12-20-66(62)96-74)92-72(84)52-27-23-50(24-28-52)70(82)90-60-37-33-58(34-38-60)86-42-14-6-8-16-44-88-68(80)4-2/h3-4,9-12,17-20,29-40,45-52H,1-2,5-8,13-16,21-28,41-44H2/b75-47+,76-48+.
What are the key properties of 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate?
4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 1339.55 g/mol, XLogP of 15.37, 33 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[3-[(E)-1,3-benzothiazol-2-yloxyiminomethyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 162491221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).