(7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

C24H12F6N4OS — CID 129442618

About (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile

(7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (PubChem CID 129442618) has the molecular formula C24H12F6N4OS and a molecular weight of 518.44 g/mol. Its IUPAC name is (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

Molecular Properties

• Compound Name: (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• PubChem CID: 129442618
• Molecular Formula: C24H12F6N4OS
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.06
• IUPAC Name: (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile
• SMILES: N#CC1=C(N)n2c(sc(=Cc3cccc(C(F)(F)F)c3)c2=O)=C(C#N)[C@@H]1c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H12F6N4OS/c25-23(26,27)14-5-1-3-12(7-14)8-18-21(35)34-20(33)16(10-31)19(17(11-32)22(34)36-18)13-4-2-6-15(9-13)24(28,29)30/h1-9,19H,33H2/t19-/m1/s1
• InChIKey: HWZADVJTBNSZIR-LJQANCHMSA-N
• XLogP: 3.90
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The IUPAC name of (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile (CID 129442618) is (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile.

What is the SMILES notation for (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The canonical SMILES for (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is N#CC1=C(N)n2c(sc(=Cc3cccc(C(F)(F)F)c3)c2=O)=C(C#N)[C@@H]1c1cccc(C(F)(F)F)c1.

What is the InChIKey of (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

The InChIKey is HWZADVJTBNSZIR-LJQANCHMSA-N. The full InChI is InChI=1S/C24H12F6N4OS/c25-23(26,27)14-5-1-3-12(7-14)8-18-21(35)34-20(33)16(10-31)19(17(11-32)22(34)36-18)13-4-2-6-15(9-13)24(28,29)30/h1-9,19H,33H2/t19-/m1/s1.

What are the key properties of (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile?

(7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile has a molecular weight of 518.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-5-amino-3-oxo-7-[3-(trifluoromethyl)phenyl]-2-[[3-(trifluoromethyl)phenyl]methylidene]-7H-[1,3]thiazolo[3,2-a]pyridine-6,8-dicarbonitrile is sourced from PubChem (CID 129442618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).