[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C41H43N3O8S — CID 140915674

About [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 140915674) has the molecular formula C41H43N3O8S and a molecular weight of 737.88 g/mol. Its IUPAC name is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 140915674
• Molecular Formula: C41H43N3O8S
• Molecular Weight: 737.88 g/mol
• Exact Mass: 737.28
• IUPAC Name: [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3=CC=C(OCCCC)CC3)cc2/C=N/Nc2nc3ccccc3s2)cc1
• InChI: InChI=1S/C41H43N3O8S/c1-3-5-24-48-32-18-14-29(15-19-32)39(46)51-34-22-23-36(31(27-34)28-42-44-41-43-35-12-8-9-13-37(35)53-41)52-40(47)30-16-20-33(21-17-30)49-25-10-6-7-11-26-50-38(45)4-2/h4,8-9,12-14,16-18,20-23,27-28H,2-3,5-7,10-11,15,19,24-26H2,1H3,(H,43,44)/b42-28+
• InChIKey: BAFHZYDIZSXRAV-VSMKPTLZSA-N
• XLogP: 8.96
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.88
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 140915674) is [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3=CC=C(OCCCC)CC3)cc2/C=N/Nc2nc3ccccc3s2)cc1.

What is the InChIKey of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is BAFHZYDIZSXRAV-VSMKPTLZSA-N. The full InChI is InChI=1S/C41H43N3O8S/c1-3-5-24-48-32-18-14-29(15-19-32)39(46)51-34-22-23-36(31(27-34)28-42-44-41-43-35-12-8-9-13-37(35)53-41)52-40(47)30-16-20-33(21-17-30)49-25-10-6-7-11-26-50-38(45)4-2/h4,8-9,12-14,16-18,20-23,27-28H,2-3,5-7,10-11,15,19,24-26H2,1H3,(H,43,44)/b42-28+.

What are the key properties of [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 737.88 g/mol, XLogP of 8.96, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-butoxycyclohexa-1,3-diene-1-carbonyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 140915674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).