[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C28H27N3O6S — CID 142383916

About [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 142383916) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

• Compound Name: [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
• PubChem CID: 142383916
• Molecular Formula: C28H27N3O6S
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.16
• IUPAC Name: [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
• SMILES: COc1ccc(OC(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)c(/C=N/N(C)c2nc3ccccc3s2)c1
• InChI: InChI=1S/C28H27N3O6S/c1-28(2,3)37-27(33)35-20-12-10-18(11-13-20)25(32)36-23-15-14-21(34-5)16-19(23)17-29-31(4)26-30-22-8-6-7-9-24(22)38-26/h6-17H,1-5H3/b29-17+
• InChIKey: BPGDOGMVVHBICL-STBIYBPSSA-N
• XLogP: 6.31
• TPSA: 99.55 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?

The IUPAC name of [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 142383916) is [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

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

The canonical SMILES for [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is COc1ccc(OC(=O)c2ccc(OC(=O)OC(C)(C)C)cc2)c(/C=N/N(C)c2nc3ccccc3s2)c1.

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

The InChIKey is BPGDOGMVVHBICL-STBIYBPSSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-28(2,3)37-27(33)35-20-12-10-18(11-13-20)25(32)36-23-15-14-21(34-5)16-19(23)17-29-31(4)26-30-22-8-6-7-9-24(22)38-26/h6-17H,1-5H3/b29-17+.

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

[2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 533.61 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-methoxyphenyl] 4-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 142383916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).