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

C84H92N6O16S2 — CID 162491288

IUPAC4-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
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/N(CC5CCCO5)c5nc6ccccc6s5)c4)cc3/C=N/N(CC3CCCO3)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C84H92N6O16S2/c1-3-77(91)101-47-15-7-5-13-45-97-65-35-39-67(40-36-65)103-79(93)57-25-29-59(30-26-57)81(95)105-73-43-33-61(51-63(73)53-85-89(55-69-19-17-49-99-69)83-87-71-21-9-11-23-75(71)107-83)62-34-44-74(64(52-62)54-86-90(56-70-20-18-50-100-70)84-88-72-22-10-12-24-76(72)108-84)106-82(96)60-31-27-58(28-32-60)80(94)104-68-41-37-66(38-42-68)98-46-14-6-8-16-48-102-78(92)4-2/h3-4,9-12,21-24,33-44,51-54,57-60,69-70H,1-2,5-8,13-20,25-32,45-50,55-56H2/b85-53+,86-54+
InChIKeyUNSDZWIKMVYBJN-RNQJOSCPSA-N
MW1505.82 g/mol
LogP16.58
Rot. Bonds37

About 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

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 (PubChem CID 162491288) has the molecular formula C84H92N6O16S2 and a molecular weight of 1505.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID162491288
Molecular FormulaC84H92N6O16S2
Molecular Weight1505.82 g/mol
Exact Mass1504.60
IUPAC Name4-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
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/N(CC5CCCO5)c5nc6ccccc6s5)c4)cc3/C=N/N(CC3CCCO3)c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C84H92N6O16S2/c1-3-77(91)101-47-15-7-5-13-45-97-65-35-39-67(40-36-65)103-79(93)57-25-29-59(30-26-57)81(95)105-73-43-33-61(51-63(73)53-85-89(55-69-19-17-49-99-69)83-87-71-21-9-11-23-75(71)107-83)62-34-44-74(64(52-62)54-86-90(56-70-20-18-50-100-70)84-88-72-22-10-12-24-76(72)108-84)106-82(96)60-31-27-58(28-32-60)80(94)104-68-41-37-66(38-42-68)98-46-14-6-8-16-48-102-78(92)4-2/h3-4,9-12,21-24,33-44,51-54,57-60,69-70H,1-2,5-8,13-20,25-32,45-50,55-56H2/b85-53+,86-54+
InChIKeyUNSDZWIKMVYBJN-RNQJOSCPSA-N
XLogP16.58
TPSA251.70 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds37
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001505.82
LogP ≤ 516.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

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-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 with MolForge

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Related Compounds

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
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-[[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-[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
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-[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
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-[(Z)-[1,3-benzothiazol-2-yl(prop-1-en-2-yl)hydrazinylidene]methyl]-4-[4-[4-(6-prop-2-enimidoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 135128370
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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/N(CC5CCCO5)c5nc6ccccc6s5)c4)cc3/C=N/N(CC3CCCO3)c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is UNSDZWIKMVYBJN-RNQJOSCPSA-N. The full InChI is InChI=1S/C84H92N6O16S2/c1-3-77(91)101-47-15-7-5-13-45-97-65-35-39-67(40-36-65)103-79(93)57-25-29-59(30-26-57)81(95)105-73-43-33-61(51-63(73)53-85-89(55-69-19-17-49-99-69)83-87-71-21-9-11-23-75(71)107-83)62-34-44-74(64(52-62)54-86-90(56-70-20-18-50-100-70)84-88-72-22-10-12-24-76(72)108-84)106-82(96)60-31-27-58(28-32-60)80(94)104-68-41-37-66(38-42-68)98-46-14-6-8-16-48-102-78(92)4-2/h3-4,9-12,21-24,33-44,51-54,57-60,69-70H,1-2,5-8,13-20,25-32,45-50,55-56H2/b85-53+,86-54+.
What are the key properties of 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?
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 has a molecular weight of 1505.82 g/mol, XLogP of 16.58, 37 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162491288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).