4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid

C17H15F3N4O3S — CID 69189958

About 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid

4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 69189958) has the molecular formula C17H15F3N4O3S and a molecular weight of 412.39 g/mol. Its IUPAC name is 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 69189958
• Molecular Formula: C17H15F3N4O3S
• Molecular Weight: 412.39 g/mol
• Exact Mass: 412.08
• IUPAC Name: 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid
• SMILES: CC1(C)OCC(C)(c2nnc(-c3ccc(C#N)c(C(F)(F)F)c3)s2)N1C(=O)O
• InChI: InChI=1S/C17H15F3N4O3S/c1-15(2)24(14(25)26)16(3,8-27-15)13-23-22-12(28-13)9-4-5-10(7-21)11(6-9)17(18,19)20/h4-6H,8H2,1-3H3,(H,25,26)
• InChIKey: YDQQBTIFPKAINC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 99.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.39
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?

The IUPAC name of 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid (CID 69189958) is 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid.

What is the SMILES notation for 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?

The canonical SMILES for 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OCC(C)(c2nnc(-c3ccc(C#N)c(C(F)(F)F)c3)s2)N1C(=O)O.

What is the InChIKey of 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?

The InChIKey is YDQQBTIFPKAINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3S/c1-15(2)24(14(25)26)16(3,8-27-15)13-23-22-12(28-13)9-4-5-10(7-21)11(6-9)17(18,19)20/h4-6H,8H2,1-3H3,(H,25,26).

What are the key properties of 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid?

4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 412.39 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-cyano-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 69189958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).