4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate

C50H59N3O13S — CID 162464992

About 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate

4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate (PubChem CID 162464992) has the molecular formula C50H59N3O13S and a molecular weight of 942.10 g/mol. Its IUPAC name is 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate
• PubChem CID: 162464992
• Molecular Formula: C50H59N3O13S
• Molecular Weight: 942.10 g/mol
• Exact Mass: 941.38
• IUPAC Name: 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate
• SMILES: C=CC(=O)COC1CCC(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC5CCC(OCOC(=O)C=C)CC5)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)CC1
• InChI: InChI=1S/C50H59N3O13S/c1-3-36(54)29-60-37-17-21-39(22-18-37)63-47(57)32-13-15-34(16-14-32)49(59)66-43-26-25-41(27-35(43)28-51-53-50-52-42-7-5-6-8-44(42)67-50)65-48(58)33-11-9-31(10-12-33)46(56)64-40-23-19-38(20-24-40)61-30-62-45(55)4-2/h3-8,25-28,31-34,37-40H,1-2,9-24,29-30H2,(H,52,53)/b51-28+
• InChIKey: LMPVIHDRXZEAIC-PMILYHQVSA-N
• XLogP: 8.35
• TPSA: 204.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.10
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate?

The IUPAC name of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate (CID 162464992) is 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate.

What is the SMILES notation for 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate?

The canonical SMILES for 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate is C=CC(=O)COC1CCC(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)OC5CCC(OCOC(=O)C=C)CC5)CC4)cc3/C=N/Nc3nc4ccccc4s3)CC2)CC1.

What is the InChIKey of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate?

The InChIKey is LMPVIHDRXZEAIC-PMILYHQVSA-N. The full InChI is InChI=1S/C50H59N3O13S/c1-3-36(54)29-60-37-17-21-39(22-18-37)63-47(57)32-13-15-34(16-14-32)49(59)66-43-26-25-41(27-35(43)28-51-53-50-52-42-7-5-6-8-44(42)67-50)65-48(58)33-11-9-31(10-12-33)46(56)64-40-23-19-38(20-24-40)61-30-62-45(55)4-2/h3-8,25-28,31-34,37-40H,1-2,9-24,29-30H2,(H,52,53)/b51-28+.

What are the key properties of 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate?

4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 942.10 g/mol, XLogP of 8.35, 19 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[3-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-[4-[4-(2-oxobut-3-enoxy)cyclohexyl]oxycarbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(prop-2-enoyloxymethoxy)cyclohexyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 162464992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).