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

C19H14Cl2N6S — CID 11177865

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

4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (PubChem CID 11177865) has the molecular formula C19H14Cl2N6S and a molecular weight of 429.34 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
• PubChem CID: 11177865
• Molecular Formula: C19H14Cl2N6S
• Molecular Weight: 429.34 g/mol
• Exact Mass: 428.04
• IUPAC Name: 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine
• SMILES: Clc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1
• InChI: InChI=1S/C19H14Cl2N6S/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: METJPXSHBMYQJW-UQQQWYQISA-N
• XLogP: 5.22
• TPSA: 67.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.34
LogP ≤ 5	5.22
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-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?

The IUPAC name of 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine (CID 11177865) is 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine.

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

The canonical SMILES for 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is Clc1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1.

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

The InChIKey is METJPXSHBMYQJW-UQQQWYQISA-N. The full InChI is InChI=1S/C19H14Cl2N6S/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-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine?

4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine has a molecular weight of 429.34 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-N-[(E)-[1-(4-chlorophenyl)-2-(1,2,4-triazol-1-yl)ethylidene]amino]-1,3-thiazol-2-amine is sourced from PubChem (CID 11177865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).