[3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C47H49N3O10S — CID 123531165

About [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 123531165) has the molecular formula C47H49N3O10S and a molecular weight of 847.99 g/mol. Its IUPAC name is [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• PubChem CID: 123531165
• Molecular Formula: C47H49N3O10S
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.31
• IUPAC Name: [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
• SMILES: C=CC(=O)OCCCCCCOC(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1C=NN(Cc1ccccc1)c1nc2ccccc2s1
• InChI: InChI=1S/C47H49N3O10S/c1-3-43(51)56-29-15-6-5-14-28-55-38-24-22-36(23-25-38)45(53)59-39-26-27-41(60-47(54)58-31-17-8-7-16-30-57-44(52)4-2)37(32-39)33-48-50(34-35-18-10-9-11-19-35)46-49-40-20-12-13-21-42(40)61-46/h3-4,9-13,18-27,32-33H,1-2,5-8,14-17,28-31,34H2
• InChIKey: QZDAARAGYNJLBZ-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 152.15 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The IUPAC name of [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 123531165) is [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

What is the SMILES notation for [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The canonical SMILES for [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOC(=O)Oc1ccc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)cc1C=NN(Cc1ccccc1)c1nc2ccccc2s1.

What is the InChIKey of [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

The InChIKey is QZDAARAGYNJLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N3O10S/c1-3-43(51)56-29-15-6-5-14-28-55-38-24-22-36(23-25-38)45(53)59-39-26-27-41(60-47(54)58-31-17-8-7-16-30-57-44(52)4-2)37(32-39)33-48-50(34-35-18-10-9-11-19-35)46-49-40-20-12-13-21-42(40)61-46/h3-4,9-13,18-27,32-33H,1-2,5-8,14-17,28-31,34H2.

What are the key properties of [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?

[3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 847.99 g/mol, XLogP of 10.03, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[1,3-benzothiazol-2-yl(benzyl)hydrazinylidene]methyl]-4-(6-prop-2-enoyloxyhexoxycarbonyloxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 123531165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).