2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid

C23H21F4NO3SSe — CID 50925504

IUPAC2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C23H21F4NO3SSe/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)33-11-19-13(2)28-20(32-19)14-5-7-16(17(24)10-14)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
InChIKeyLXEMIQTUYWFWFY-UHFFFAOYSA-N
MW546.44 g/mol
LogP5.36
Rot. Bonds7

About 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 50925504) has the molecular formula C23H21F4NO3SSe and a molecular weight of 546.44 g/mol. Its IUPAC name is 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID50925504
Molecular FormulaC23H21F4NO3SSe
Molecular Weight546.44 g/mol
Exact Mass547.03
IUPAC Name2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C23H21F4NO3SSe/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)33-11-19-13(2)28-20(32-19)14-5-7-16(17(24)10-14)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30)
InChIKeyLXEMIQTUYWFWFY-UHFFFAOYSA-N
XLogP5.36
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 50925504) is 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is LXEMIQTUYWFWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO3SSe/c1-12-9-15(6-8-18(12)31-22(3,4)21(29)30)33-11-19-13(2)28-20(32-19)14-5-7-16(17(24)10-14)23(25,26)27/h5-10H,11H2,1-4H3,(H,29,30).
What are the key properties of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 546.44 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 50925504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).