[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C47H59N3O7S — CID 165160122

About [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 165160122) has the molecular formula C47H59N3O7S and a molecular weight of 810.07 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 165160122
• Molecular Formula: C47H59N3O7S
• Molecular Weight: 810.07 g/mol
• Exact Mass: 809.41
• IUPAC Name: [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2/C=N/N(CCCCCC)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C47H59N3O7S/c1-4-7-9-14-30-50(47-49-41-18-12-13-19-43(41)58-47)48-34-38-33-40(56-45(52)36-22-20-35(21-23-36)17-8-5-2)28-29-42(38)57-46(53)37-24-26-39(27-25-37)54-31-15-10-11-16-32-55-44(51)6-3/h6,12-13,18-19,24-29,33-36H,3-5,7-11,14-17,20-23,30-32H2,1-2H3/b48-34+
• InChIKey: LMJIGJBEKBNGHQ-NDAHQLQXSA-N
• XLogP: 11.51
• TPSA: 116.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.07
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 165160122) is [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(CCCC)CC3)cc2/C=N/N(CCCCCC)c2nc3ccccc3s2)cc1.

What is the InChIKey of [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is LMJIGJBEKBNGHQ-NDAHQLQXSA-N. The full InChI is InChI=1S/C47H59N3O7S/c1-4-7-9-14-30-50(47-49-41-18-12-13-19-43(41)58-47)48-34-38-33-40(56-45(52)36-22-20-35(21-23-36)17-8-5-2)28-29-42(38)57-46(53)37-24-26-39(27-25-37)54-31-15-10-11-16-32-55-44(51)6-3/h6,12-13,18-19,24-29,33-36H,3-5,7-11,14-17,20-23,30-32H2,1-2H3/b48-34+.

What are the key properties of [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 810.07 g/mol, XLogP of 11.51, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 165160122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).