[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H16ClN3O2S — CID 91823828

About [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 91823828) has the molecular formula C23H16ClN3O2S and a molecular weight of 433.92 g/mol. Its IUPAC name is [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• PubChem CID: 91823828
• Molecular Formula: C23H16ClN3O2S
• Molecular Weight: 433.92 g/mol
• Exact Mass: 433.07
• IUPAC Name: [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
• SMILES: O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C23H16ClN3O2S/c24-19-10-8-18(9-11-19)22(28)29-20-12-6-16(7-13-20)14-25-27-23-26-21(15-30-23)17-4-2-1-3-5-17/h1-15H,(H,26,27)/b25-14+
• InChIKey: DMNXPXMPEVSMPT-AFUMVMLFSA-N
• XLogP: 6.13
• TPSA: 63.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.92
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 91823828) is [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(Oc1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1)c1ccc(Cl)cc1.

What is the InChIKey of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

The InChIKey is DMNXPXMPEVSMPT-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H16ClN3O2S/c24-19-10-8-18(9-11-19)22(28)29-20-12-6-16(7-13-20)14-25-27-23-26-21(15-30-23)17-4-2-1-3-5-17/h1-15H,(H,26,27)/b25-14+.

What are the key properties of [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?

[4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 433.92 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[(4-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 91823828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).