N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide

C23H20ClF3N4OS — CID 66690104

About N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide

N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide (PubChem CID 66690104) has the molecular formula C23H20ClF3N4OS and a molecular weight of 492.95 g/mol. Its IUPAC name is N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide.

Molecular Properties

• Compound Name: N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide
• PubChem CID: 66690104
• Molecular Formula: C23H20ClF3N4OS
• Molecular Weight: 492.95 g/mol
• Exact Mass: 492.10
• IUPAC Name: N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide
• SMILES: C/N=C(/Nc1cc(C)c(Oc2snc(-c3ccc(C(F)(F)F)cc3)c2C#N)cc1Cl)C(C)C
• InChI: InChI=1S/C23H20ClF3N4OS/c1-12(2)21(29-4)30-18-9-13(3)19(10-17(18)24)32-22-16(11-28)20(31-33-22)14-5-7-15(8-6-14)23(25,26)27/h5-10,12H,1-4H3,(H,29,30)
• InChIKey: YMDSFVPAQFKFEY-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 70.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.95
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide?

The IUPAC name of N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide (CID 66690104) is N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide.

What is the SMILES notation for N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide?

The canonical SMILES for N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide is C/N=C(/Nc1cc(C)c(Oc2snc(-c3ccc(C(F)(F)F)cc3)c2C#N)cc1Cl)C(C)C.

What is the InChIKey of N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide?

The InChIKey is YMDSFVPAQFKFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4OS/c1-12(2)21(29-4)30-18-9-13(3)19(10-17(18)24)32-22-16(11-28)20(31-33-22)14-5-7-15(8-6-14)23(25,26)27/h5-10,12H,1-4H3,(H,29,30).

What are the key properties of N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide?

N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide has a molecular weight of 492.95 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-4-[[4-cyano-3-[4-(trifluoromethyl)phenyl]-1,2-thiazol-5-yl]oxy]-5-methylphenyl]-N',2-dimethylpropanimidamide is sourced from PubChem (CID 66690104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).