2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

C21H20F3N3O4S2 — CID 59758949

About 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid

2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 59758949) has the molecular formula C21H20F3N3O4S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• PubChem CID: 59758949
• Molecular Formula: C21H20F3N3O4S2
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.08
• IUPAC Name: 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
• SMILES: CC(C)(Sc1nc(CCOc2ncc(-c3ccc(OCC(F)(F)F)cc3)cn2)cs1)C(=O)O
• InChI: InChI=1S/C21H20F3N3O4S2/c1-20(2,17(28)29)33-19-27-15(11-32-19)7-8-30-18-25-9-14(10-26-18)13-3-5-16(6-4-13)31-12-21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,28,29)
• InChIKey: QBUDTFGUSCNSSA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid (CID 59758949) is 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is CC(C)(Sc1nc(CCOc2ncc(-c3ccc(OCC(F)(F)F)cc3)cn2)cs1)C(=O)O.

What is the InChIKey of 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

The InChIKey is QBUDTFGUSCNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S2/c1-20(2,17(28)29)33-19-27-15(11-32-19)7-8-30-18-25-9-14(10-26-18)13-3-5-16(6-4-13)31-12-21(22,23)24/h3-6,9-11H,7-8,12H2,1-2H3,(H,28,29).

What are the key properties of 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid?

2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 499.54 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 59758949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).