[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate

C49H65N3O8S — CID 134597437

About [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate

[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 134597437) has the molecular formula C49H65N3O8S and a molecular weight of 856.14 g/mol. Its IUPAC name is [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate
• PubChem CID: 134597437
• Molecular Formula: C49H65N3O8S
• Molecular Weight: 856.14 g/mol
• Exact Mass: 855.45
• IUPAC Name: [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate
• SMILES: CCCC1CCC(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)C5CCC(CCC)CC5)CC4)c(/C=N/N(C)c4nc5ccccc5s4)c3)CC2)CC1
• InChI: InChI=1S/C49H65N3O8S/c1-4-8-32-12-16-34(17-13-32)45(53)57-39-24-20-36(21-25-39)47(55)59-41-28-29-43(38(30-41)31-50-52(3)49-51-42-10-6-7-11-44(42)61-49)60-48(56)37-22-26-40(27-23-37)58-46(54)35-18-14-33(9-5-2)15-19-35/h6-7,10-11,28-37,39-40H,4-5,8-9,12-27H2,1-3H3/b50-31+
• InChIKey: SBFKHFJXFBTCBW-VRLPIDSUSA-N
• XLogP: 10.99
• TPSA: 133.69 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.14
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate?

The IUPAC name of [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate (CID 134597437) is [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate.

What is the SMILES notation for [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate?

The canonical SMILES for [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate is CCCC1CCC(C(=O)OC2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(OC(=O)C5CCC(CCC)CC5)CC4)c(/C=N/N(C)c4nc5ccccc5s4)c3)CC2)CC1.

What is the InChIKey of [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate?

The InChIKey is SBFKHFJXFBTCBW-VRLPIDSUSA-N. The full InChI is InChI=1S/C49H65N3O8S/c1-4-8-32-12-16-34(17-13-32)45(53)57-39-24-20-36(21-25-39)47(55)59-41-28-29-43(38(30-41)31-50-52(3)49-51-42-10-6-7-11-44(42)61-49)60-48(56)37-22-26-40(27-23-37)58-46(54)35-18-14-33(9-5-2)15-19-35/h6-7,10-11,28-37,39-40H,4-5,8-9,12-27H2,1-3H3/b50-31+.

What are the key properties of [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate?

[4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 856.14 g/mol, XLogP of 10.99, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-(4-propylcyclohexanecarbonyl)oxycyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 134597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).