4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine

C19H14Br2N6S — CID 66572887

About 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine

4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 66572887) has the molecular formula C19H14Br2N6S and a molecular weight of 518.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
• PubChem CID: 66572887
• Molecular Formula: C19H14Br2N6S
• Molecular Weight: 518.24 g/mol
• Exact Mass: 515.94
• IUPAC Name: 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
• SMILES: Brc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1
• InChI: InChI=1S/C19H14Br2N6S/c20-15-5-1-13(2-6-15)17(9-27-12-22-11-23-27)25-26-19-24-18(10-28-19)14-3-7-16(21)8-4-14/h1-8,10-12H,9H2,(H,24,26)/b25-17-
• InChIKey: XUPXXNLFUAAUKP-UQQQWYQISA-N
• XLogP: 5.44
• TPSA: 67.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.24
LogP ≤ 5	5.44
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (CID 66572887) is 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is Brc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc1.

What is the InChIKey of 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?

The InChIKey is XUPXXNLFUAAUKP-UQQQWYQISA-N. The full InChI is InChI=1S/C19H14Br2N6S/c20-15-5-1-13(2-6-15)17(9-27-12-22-11-23-27)25-26-19-24-18(10-28-19)14-3-7-16(21)8-4-14/h1-8,10-12H,9H2,(H,24,26)/b25-17-.

What are the key properties of 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?

4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 518.24 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-N-[(E)-[1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 66572887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).