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

C58H71N3O10S — CID 90161140

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

[3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 90161140) has the molecular formula C58H71N3O10S and a molecular weight of 1002.28 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 90161140
• Molecular Formula: C58H71N3O10S
• Molecular Weight: 1002.28 g/mol
• Exact Mass: 1001.49
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N(CCCCCCCCCCCC)c3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/C58H71N3O10S/c1-4-7-8-9-10-11-12-13-14-21-38-61(58-60-51-26-19-20-27-53(51)72-58)59-44-47-43-50(70-56(64)45-28-32-48(33-29-45)66-39-22-15-17-24-41-68-54(62)5-2)36-37-52(47)71-57(65)46-30-34-49(35-31-46)67-40-23-16-18-25-42-69-55(63)6-3/h5-6,19-20,26-37,43-44H,2-4,7-18,21-25,38-42H2,1H3/b59-44+
• InChIKey: BMTQWXAVPOPLRN-QRZDRCKJSA-N
• XLogP: 13.83
• TPSA: 152.15 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.28
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 90161140) is [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

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

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCCCOC(=O)C=C)cc3)c(/C=N/N(CCCCCCCCCCCC)c3nc4ccccc4s3)c2)cc1.

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

The InChIKey is BMTQWXAVPOPLRN-QRZDRCKJSA-N. The full InChI is InChI=1S/C58H71N3O10S/c1-4-7-8-9-10-11-12-13-14-21-38-61(58-60-51-26-19-20-27-53(51)72-58)59-44-47-43-50(70-56(64)45-28-32-48(33-29-45)66-39-22-15-17-24-41-68-54(62)5-2)36-37-52(47)71-57(65)46-30-34-49(35-31-46)67-40-23-16-18-25-42-69-55(63)6-3/h5-6,19-20,26-37,43-44H,2-4,7-18,21-25,38-42H2,1H3/b59-44+.

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

[3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 1002.28 g/mol, XLogP of 13.83, 36 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(dodecyl)hydrazinylidene]methyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 90161140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).