pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate

C41H41N3O7S — CID 134309697

About pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate

pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 134309697) has the molecular formula C41H41N3O7S and a molecular weight of 719.86 g/mol. Its IUPAC name is pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
• PubChem CID: 134309697
• Molecular Formula: C41H41N3O7S
• Molecular Weight: 719.86 g/mol
• Exact Mass: 719.27
• IUPAC Name: pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
• SMILES: C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2/C=N/N(C)c2nc3ccccc3s2)cc1
• InChI: InChI=1S/C41H41N3O7S/c1-5-6-9-23-50-39(46)30-15-13-29(14-16-30)32-19-22-36(33(26-32)27-42-44(4)41-43-35-11-7-8-12-37(35)52-41)51-40(47)31-17-20-34(21-18-31)48-24-10-25-49-38(45)28(2)3/h7-8,11-22,26-27H,2,5-6,9-10,23-25H2,1,3-4H3/b42-27+
• InChIKey: YDRBIYASYFIGSB-UUFNBZTESA-N
• XLogP: 8.89
• TPSA: 116.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.86
LogP ≤ 5	8.89
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 pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

The IUPAC name of pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate (CID 134309697) is pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate.

What is the SMILES notation for pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

The canonical SMILES for pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCCCC)cc3)cc2/C=N/N(C)c2nc3ccccc3s2)cc1.

What is the InChIKey of pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

The InChIKey is YDRBIYASYFIGSB-UUFNBZTESA-N. The full InChI is InChI=1S/C41H41N3O7S/c1-5-6-9-23-50-39(46)30-15-13-29(14-16-30)32-19-22-36(33(26-32)27-42-44(4)41-43-35-11-7-8-12-37(35)52-41)51-40(47)31-17-20-34(21-18-31)48-24-10-25-49-38(45)28(2)3/h7-8,11-22,26-27H,2,5-6,9-10,23-25H2,1,3-4H3/b42-27+.

What are the key properties of pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?

pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 719.86 g/mol, XLogP of 8.89, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 4-[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 134309697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).