[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate

C36H35N3O6S — CID 138642874

About [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate

[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate (PubChem CID 138642874) has the molecular formula C36H35N3O6S and a molecular weight of 637.76 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate
• PubChem CID: 138642874
• Molecular Formula: C36H35N3O6S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.22
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate
• SMILES: COc1ccc(OC(=O)c2ccc(OCCCCCCOC=O)cc2)cc1/C=N/N(c1ccc(C)cc1)c1nc2ccccc2s1
• InChI: InChI=1S/C36H35N3O6S/c1-26-11-15-29(16-12-26)39(36-38-32-9-5-6-10-34(32)46-36)37-24-28-23-31(19-20-33(28)42-2)45-35(41)27-13-17-30(18-14-27)44-22-8-4-3-7-21-43-25-40/h5-6,9-20,23-25H,3-4,7-8,21-22H2,1-2H3/b37-24+
• InChIKey: YJSVNCJRUHHMFH-HWLOXFRGSA-N
• XLogP: 8.12
• TPSA: 99.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate (CID 138642874) is [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate is COc1ccc(OC(=O)c2ccc(OCCCCCCOC=O)cc2)cc1/C=N/N(c1ccc(C)cc1)c1nc2ccccc2s1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate?

The InChIKey is YJSVNCJRUHHMFH-HWLOXFRGSA-N. The full InChI is InChI=1S/C36H35N3O6S/c1-26-11-15-29(16-12-26)39(36-38-32-9-5-6-10-34(32)46-36)37-24-28-23-31(19-20-33(28)42-2)45-35(41)27-13-17-30(18-14-27)44-22-8-4-3-7-21-43-25-40/h5-6,9-20,23-25H,3-4,7-8,21-22H2,1-2H3/b37-24+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate?

[3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate has a molecular weight of 637.76 g/mol, XLogP of 8.12, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl-(4-methylphenyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-(6-formyloxyhexoxy)benzoate is sourced from PubChem (CID 138642874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).