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

C24H32F3N3O4S — CID 66931109

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

(4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid (PubChem CID 66931109) has the molecular formula C24H32F3N3O4S and a molecular weight of 515.60 g/mol. Its IUPAC name is (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
• PubChem CID: 66931109
• Molecular Formula: C24H32F3N3O4S
• Molecular Weight: 515.60 g/mol
• Exact Mass: 515.21
• IUPAC Name: (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid
• SMILES: CCCCCCCCOc1ccc(-c2nnc([C@]3(C)COC(C)(C)N3C(=O)O)s2)cc1C(F)(F)F
• InChI: InChI=1S/C24H32F3N3O4S/c1-5-6-7-8-9-10-13-33-18-12-11-16(14-17(18)24(25,26)27)19-28-29-20(35-19)23(4)15-34-22(2,3)30(23)21(31)32/h11-12,14H,5-10,13,15H2,1-4H3,(H,31,32)/t23-/m0/s1
• InChIKey: UPKZYSUPDIWLKN-QHCPKHFHSA-N
• XLogP: 6.92
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.60
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid (CID 66931109) is (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid.

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

The canonical SMILES for (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid is CCCCCCCCOc1ccc(-c2nnc([C@]3(C)COC(C)(C)N3C(=O)O)s2)cc1C(F)(F)F.

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

The InChIKey is UPKZYSUPDIWLKN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H32F3N3O4S/c1-5-6-7-8-9-10-13-33-18-12-11-16(14-17(18)24(25,26)27)19-28-29-20(35-19)23(4)15-34-22(2,3)30(23)21(31)32/h11-12,14H,5-10,13,15H2,1-4H3,(H,31,32)/t23-/m0/s1.

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

(4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 515.60 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2,2,4-trimethyl-4-[5-[4-octoxy-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 66931109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).