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

C25H20BrN3O4S — CID 3892519

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

[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate (PubChem CID 3892519) has the molecular formula C25H20BrN3O4S and a molecular weight of 538.42 g/mol. Its IUPAC name is [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
• PubChem CID: 3892519
• Molecular Formula: C25H20BrN3O4S
• Molecular Weight: 538.42 g/mol
• Exact Mass: 537.04
• IUPAC Name: [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
• SMILES: COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)ccc1OC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H20BrN3O4S/c1-31-21-6-4-3-5-19(21)24(30)33-22-12-7-16(13-23(22)32-2)14-27-29-25-28-20(15-34-25)17-8-10-18(26)11-9-17/h3-15H,1-2H3,(H,28,29)
• InChIKey: VTJVBZOVGNNCIA-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 82.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.42
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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]-2-methoxyphenyl] 2-methoxybenzoate?

The IUPAC name of [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate (CID 3892519) is [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate.

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

The canonical SMILES for [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate is COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)ccc1OC(=O)c1ccccc1OC.

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

The InChIKey is VTJVBZOVGNNCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O4S/c1-31-21-6-4-3-5-19(21)24(30)33-22-12-7-16(13-23(22)32-2)14-27-29-25-28-20(15-34-25)17-8-10-18(26)11-9-17/h3-15H,1-2H3,(H,28,29).

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

[4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate has a molecular weight of 538.42 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate is sourced from PubChem (CID 3892519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).