[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate

C26H31N3O4S — CID 137047670

About [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate

[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate (PubChem CID 137047670) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate
• PubChem CID: 137047670
• Molecular Formula: C26H31N3O4S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.20
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate
• SMILES: CCCCCCN(/N=C/c1cc(OC(=O)CCCCC=O)ccc1O)c1nc2ccccc2s1
• InChI: InChI=1S/C26H31N3O4S/c1-2-3-4-9-16-29(26-28-22-11-7-8-12-24(22)34-26)27-19-20-18-21(14-15-23(20)31)33-25(32)13-6-5-10-17-30/h7-8,11-12,14-15,17-19,31H,2-6,9-10,13,16H2,1H3/b27-19+
• InChIKey: GIRXAYSFSNENFC-ZXVVBBHZSA-N
• XLogP: 6.09
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate (CID 137047670) is [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate is CCCCCCN(/N=C/c1cc(OC(=O)CCCCC=O)ccc1O)c1nc2ccccc2s1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate?

The InChIKey is GIRXAYSFSNENFC-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-2-3-4-9-16-29(26-28-22-11-7-8-12-24(22)34-26)27-19-20-18-21(14-15-23(20)31)33-25(32)13-6-5-10-17-30/h7-8,11-12,14-15,17-19,31H,2-6,9-10,13,16H2,1H3/b27-19+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate?

[3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate has a molecular weight of 481.62 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(hexyl)hydrazinylidene]methyl]-4-hydroxyphenyl] 6-oxohexanoate is sourced from PubChem (CID 137047670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).