4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine

C21H14F3N5OS — CID 168577681

About 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine

4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 168577681) has the molecular formula C21H14F3N5OS and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine
• PubChem CID: 168577681
• Molecular Formula: C21H14F3N5OS
• Molecular Weight: 441.44 g/mol
• Exact Mass: 441.09
• IUPAC Name: 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine
• SMILES: FC(F)(F)c1ccnc(Oc2ccccc2C=NNc2nc(-c3ccccc3)cs2)n1
• InChI: InChI=1S/C21H14F3N5OS/c22-21(23,24)18-10-11-25-19(28-18)30-17-9-5-4-8-15(17)12-26-29-20-27-16(13-31-20)14-6-2-1-3-7-14/h1-13H,(H,27,29)
• InChIKey: UCELDZIKFFKRGU-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 72.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.44
LogP ≤ 5	5.86
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-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine?

The IUPAC name of 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine (CID 168577681) is 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine?

The canonical SMILES for 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine is FC(F)(F)c1ccnc(Oc2ccccc2C=NNc2nc(-c3ccccc3)cs2)n1.

What is the InChIKey of 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine?

The InChIKey is UCELDZIKFFKRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N5OS/c22-21(23,24)18-10-11-25-19(28-18)30-17-9-5-4-8-15(17)12-26-29-20-27-16(13-31-20)14-6-2-1-3-7-14/h1-13H,(H,27,29).

What are the key properties of 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine?

4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 441.44 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-N-[[2-[4-(trifluoromethyl)pyrimidin-2-yl]oxyphenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 168577681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).