[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate

C35H31N3O5S — CID 153412739

About [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate

[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 153412739) has the molecular formula C35H31N3O5S and a molecular weight of 605.72 g/mol. Its IUPAC name is [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

• Compound Name: [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
• PubChem CID: 153412739
• Molecular Formula: C35H31N3O5S
• Molecular Weight: 605.72 g/mol
• Exact Mass: 605.20
• IUPAC Name: [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
• SMILES: C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/N(C)c3nc4ccccc4s3)c2)cc1
• InChI: InChI=1S/C35H31N3O5S/c1-4-8-24-11-13-25(14-12-24)30-20-19-29(43-34(40)26-15-17-28(18-16-26)41-23-42-33(39)5-2)21-27(30)22-36-38(3)35-37-31-9-6-7-10-32(31)44-35/h5-7,9-22H,2,4,8,23H2,1,3H3/b36-22+
• InChIKey: HXWYVGSDHPEDDD-HPNXWYHWSA-N
• XLogP: 7.67
• TPSA: 90.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.72
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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 [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

The IUPAC name of [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate (CID 153412739) is [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate.

What is the SMILES notation for [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

The canonical SMILES for [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCC)cc3)c(/C=N/N(C)c3nc4ccccc4s3)c2)cc1.

What is the InChIKey of [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

The InChIKey is HXWYVGSDHPEDDD-HPNXWYHWSA-N. The full InChI is InChI=1S/C35H31N3O5S/c1-4-8-24-11-13-25(14-12-24)30-20-19-29(43-34(40)26-15-17-28(18-16-26)41-23-42-33(39)5-2)21-27(30)22-36-38(3)35-37-31-9-6-7-10-32(31)44-35/h5-7,9-22H,2,4,8,23H2,1,3H3/b36-22+.

What are the key properties of [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate?

[3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 605.72 g/mol, XLogP of 7.67, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-[1,3-benzothiazol-2-yl(methyl)hydrazinylidene]methyl]-4-(4-propylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 153412739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).