[3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

C63H76N4O14S — CID 134410998

About [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate

[3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (PubChem CID 134410998) has the molecular formula C63H76N4O14S and a molecular weight of 1145.38 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• PubChem CID: 134410998
• Molecular Formula: C63H76N4O14S
• Molecular Weight: 1145.38 g/mol
• Exact Mass: 1144.51
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate
• SMILES: C=CCNN(/N=C/c1cc(OC(=O)C2CCC(COOc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OOCC1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1
• InChI: InChI=1S/C63H76N4O14S/c1-4-37-64-67(63-66-56-17-11-12-18-58(56)82-63)65-43-50-42-55(79-62(71)49-25-19-46(20-26-49)44-76-80-54-33-29-52(30-34-54)73-39-14-8-10-16-41-75-60(69)6-3)35-36-57(50)81-77-45-47-21-23-48(24-22-47)61(70)78-53-31-27-51(28-32-53)72-38-13-7-9-15-40-74-59(68)5-2/h4-6,11-12,17-18,27-36,42-43,46-49,64H,1-3,7-10,13-16,19-26,37-41,44-45H2/b65-43+
• InChIKey: LREBUZXPGFVAFA-GJCNLAIQSA-N
• XLogP: 12.61
• TPSA: 201.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.38
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate (CID 134410998) is [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is C=CCNN(/N=C/c1cc(OC(=O)C2CCC(COOc3ccc(OCCCCCCOC(=O)C=C)cc3)CC2)ccc1OOCC1CCC(C(=O)Oc2ccc(OCCCCCCOC(=O)C=C)cc2)CC1)c1nc2ccccc2s1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

The InChIKey is LREBUZXPGFVAFA-GJCNLAIQSA-N. The full InChI is InChI=1S/C63H76N4O14S/c1-4-37-64-67(63-66-56-17-11-12-18-58(56)82-63)65-43-50-42-55(79-62(71)49-25-19-46(20-26-49)44-76-80-54-33-29-52(30-34-54)73-39-14-8-10-16-41-75-60(69)6-3)35-36-57(50)81-77-45-47-21-23-48(24-22-47)61(70)78-53-31-27-51(28-32-53)72-38-13-7-9-15-40-74-59(68)5-2/h4-6,11-12,17-18,27-36,42-43,46-49,64H,1-3,7-10,13-16,19-26,37-41,44-45H2/b65-43+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate?

[3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate has a molecular weight of 1145.38 g/mol, XLogP of 12.61, 36 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl-(prop-2-enylamino)hydrazinylidene]methyl]-4-[[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexyl]methylperoxy]phenyl] 4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]peroxymethyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 134410998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).