1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate

C66H79N3O14S — CID 145144620

About 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate

1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate (PubChem CID 145144620) has the molecular formula C66H79N3O14S and a molecular weight of 1170.43 g/mol. Its IUPAC name is 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate
• PubChem CID: 145144620
• Molecular Formula: C66H79N3O14S
• Molecular Weight: 1170.43 g/mol
• Exact Mass: 1169.53
• IUPAC Name: 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(OC(=O)[C@H]2CC=C(C(=O)Oc3ccc(OC(=O)C4CCC(C(O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N\N(CCCCCC)c3nc4ccccc4s3)CC2)cc1
• InChI: InChI=1S/C66H79N3O14S/c1-4-7-8-15-40-69(66-68-57-20-13-14-21-59(57)84-66)67-46-51-45-56(82-64(74)49-24-22-47(23-25-49)62(72)80-54-34-30-52(31-35-54)76-41-16-9-11-18-43-78-60(70)5-2)38-39-58(51)83-65(75)50-28-26-48(27-29-50)63(73)81-55-36-32-53(33-37-55)77-42-17-10-12-19-44-79-61(71)6-3/h5-6,13-14,20-21,28,30-39,45-49,62,72H,2-4,7-12,15-19,22-27,29,40-44H2,1H3/b67-46-/t47?,48-,49?,62?/m0/s1
• InChIKey: DTDQPAZBIIVJRR-LORVEVEWSA-N
• XLogP: 13.40
• TPSA: 207.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.43
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate?

The IUPAC name of 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate (CID 145144620) is 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate?

The canonical SMILES for 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(OC(=O)[C@H]2CC=C(C(=O)Oc3ccc(OC(=O)C4CCC(C(O)Oc5ccc(OCCCCCCOC(=O)C=C)cc5)CC4)cc3/C=N\N(CCCCCC)c3nc4ccccc4s3)CC2)cc1.

What is the InChIKey of 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate?

The InChIKey is DTDQPAZBIIVJRR-LORVEVEWSA-N. The full InChI is InChI=1S/C66H79N3O14S/c1-4-7-8-15-40-69(66-68-57-20-13-14-21-59(57)84-66)67-46-51-45-56(82-64(74)49-24-22-47(23-25-49)62(72)80-54-34-30-52(31-35-54)76-41-16-9-11-18-43-78-60(70)5-2)38-39-58(51)83-65(75)50-28-26-48(27-29-50)63(73)81-55-36-32-53(33-37-55)77-42-17-10-12-19-44-79-61(71)6-3/h5-6,13-14,20-21,28,30-39,45-49,62,72H,2-4,7-12,15-19,22-27,29,40-44H2,1H3/b67-46-/t47?,48-,49?,62?/m0/s1.

What are the key properties of 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate?

1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate has a molecular weight of 1170.43 g/mol, XLogP of 13.40, 35 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[2-[(Z)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-[4-[hydroxy-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]cyclohexanecarbonyl]oxyphenyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] (4R)-cyclohexene-1,4-dicarboxylate is sourced from PubChem (CID 145144620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).