2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid

C28H31F3N2O4S2 — CID 21109277

About 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid

2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid (PubChem CID 21109277) has the molecular formula C28H31F3N2O4S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
• PubChem CID: 21109277
• Molecular Formula: C28H31F3N2O4S2
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.17
• IUPAC Name: 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
• SMILES: CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCOCC2)ccc1OC(C)C(=O)O
• InChI: InChI=1S/C28H31F3N2O4S2/c1-3-4-20-15-22(9-10-24(20)37-18(2)27(34)35)38-17-25-23(16-33-11-13-36-14-12-33)32-26(39-25)19-5-7-21(8-6-19)28(29,30)31/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3,(H,34,35)
• InChIKey: SZFPQYRZVRWXKD-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid?

The IUPAC name of 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid (CID 21109277) is 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid.

What is the SMILES notation for 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid?

The canonical SMILES for 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid is CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCOCC2)ccc1OC(C)C(=O)O.

What is the InChIKey of 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid?

The InChIKey is SZFPQYRZVRWXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O4S2/c1-3-4-20-15-22(9-10-24(20)37-18(2)27(34)35)38-17-25-23(16-33-11-13-36-14-12-33)32-26(39-25)19-5-7-21(8-6-19)28(29,30)31/h5-10,15,18H,3-4,11-14,16-17H2,1-2H3,(H,34,35).

What are the key properties of 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid?

2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid has a molecular weight of 580.69 g/mol, XLogP of 6.76, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid is sourced from PubChem (CID 21109277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).