[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate

C24H18BrN3O3S — CID 3867217

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

[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (PubChem CID 3867217) has the molecular formula C24H18BrN3O3S and a molecular weight of 508.40 g/mol. Its IUPAC name is [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• PubChem CID: 3867217
• Molecular Formula: C24H18BrN3O3S
• Molecular Weight: 508.40 g/mol
• Exact Mass: 507.03
• IUPAC Name: [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(C=NNc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1
• InChI: InChI=1S/C24H18BrN3O3S/c1-30-20-12-6-18(7-13-20)23(29)31-21-10-2-16(3-11-21)14-26-28-24-27-22(15-32-24)17-4-8-19(25)9-5-17/h2-15H,1H3,(H,27,28)
• InChIKey: AOFYOOAYMCYSOJ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 72.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.40
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate (CID 3867217) is [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate.

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

The canonical SMILES for [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=NNc3nc(-c4ccc(Br)cc4)cs3)cc2)cc1.

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

The InChIKey is AOFYOOAYMCYSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN3O3S/c1-30-20-12-6-18(7-13-20)23(29)31-21-10-2-16(3-11-21)14-26-28-24-27-22(15-32-24)17-4-8-19(25)9-5-17/h2-15H,1H3,(H,27,28).

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

[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate has a molecular weight of 508.40 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 3867217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).