[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate

C24H20BrN3O5S — CID 110492761

About [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 110492761) has the molecular formula C24H20BrN3O5S and a molecular weight of 542.41 g/mol. Its IUPAC name is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

• Compound Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
• PubChem CID: 110492761
• Molecular Formula: C24H20BrN3O5S
• Molecular Weight: 542.41 g/mol
• Exact Mass: 541.03
• IUPAC Name: [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate
• SMILES: COc1cc(C(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)c(Br)c(OC)c1OC
• InChI: InChI=1S/C24H20BrN3O5S/c1-30-19-12-16(20(25)22(32-3)21(19)31-2)23(29)33-15-8-6-7-14(11-15)27-24-28-18(13-34-24)17-9-4-5-10-26-17/h4-13H,1-3H3,(H,27,28)
• InChIKey: GNFCEDZPOZOSFJ-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 91.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.41
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate?

The IUPAC name of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate (CID 110492761) is [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate.

What is the SMILES notation for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate?

The canonical SMILES for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2cccc(Nc3nc(-c4ccccn4)cs3)c2)c(Br)c(OC)c1OC.

What is the InChIKey of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate?

The InChIKey is GNFCEDZPOZOSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN3O5S/c1-30-19-12-16(20(25)22(32-3)21(19)31-2)23(29)33-15-8-6-7-14(11-15)27-24-28-18(13-34-24)17-9-4-5-10-26-17/h4-13H,1-3H3,(H,27,28).

What are the key properties of [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate?

[3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 542.41 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]phenyl] 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 110492761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).