N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H12ClF3N4OS — CID 168619386

About N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168619386) has the molecular formula C17H12ClF3N4OS and a molecular weight of 412.82 g/mol. Its IUPAC name is N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
• PubChem CID: 168619386
• Molecular Formula: C17H12ClF3N4OS
• Molecular Weight: 412.82 g/mol
• Exact Mass: 412.04
• IUPAC Name: N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
• SMILES: Cc1csc(NN=Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1
• InChI: InChI=1S/C17H12ClF3N4OS/c1-10-9-27-16(24-10)25-23-7-11-2-4-13(5-3-11)26-15-14(18)6-12(8-22-15)17(19,20)21/h2-9H,1H3,(H,24,25)
• InChIKey: RAJPBOZJJKKQJO-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 59.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.82
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?

The IUPAC name of N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168619386) is N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

What is the SMILES notation for N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?

The canonical SMILES for N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2)n1.

What is the InChIKey of N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?

The InChIKey is RAJPBOZJJKKQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4OS/c1-10-9-27-16(24-10)25-23-7-11-2-4-13(5-3-11)26-15-14(18)6-12(8-22-15)17(19,20)21/h2-9H,1H3,(H,24,25).

What are the key properties of N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?

N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 412.82 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168619386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).