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

C21H17F4NO3SSe — CID 50925503

IUPAC2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H17F4NO3SSe/c1-11-7-14(4-6-17(11)29-9-19(27)28)31-10-18-12(2)26-20(30-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKeyDSEBHTXGMSLWQS-UHFFFAOYSA-N
MW518.39 g/mol
LogP4.58
Rot. Bonds7

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

2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid (PubChem CID 50925503) has the molecular formula C21H17F4NO3SSe and a molecular weight of 518.39 g/mol. Its IUPAC name is 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid
PubChem CID50925503
Molecular FormulaC21H17F4NO3SSe
Molecular Weight518.39 g/mol
Exact Mass519.00
IUPAC Name2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIInChI=1S/C21H17F4NO3SSe/c1-11-7-14(4-6-17(11)29-9-19(27)28)31-10-18-12(2)26-20(30-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28)
InChIKeyDSEBHTXGMSLWQS-UHFFFAOYSA-N
XLogP4.58
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

GW 501516
CID 9803963
GW-0742
CID 9934458
Sodelglitazar
CID 9805950
2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid
CID 10274627
2-Methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)amino]methyl}phenoxy)propanoic acid
CID 16109190
2-(2-Methyl-4-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methylselanyl)phenoxy)acetic acid
CID 11620299
2-Methyl-2-[4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]propanoic acid
CID 16109183
2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]butylsulfanyl]phenoxy]acetic acid
CID 60166650
2-[4-[[2-[3-Fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 127034508
3-{4-[4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9823501
3-{2-Methyl-4-[4-methyl-2-(4-trifluoromethyl-phenyl)-thiazol-5-ylmethoxy]-phenyl}-propionic acid
CID 9845832
2-[2-Methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 9889284

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]acetic acid?
The IUPAC name of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid (CID 50925503) is 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic 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]acetic acid?
The canonical SMILES for 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid is Cc1cc([Se]Cc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=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]acetic acid?
The InChIKey is DSEBHTXGMSLWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4NO3SSe/c1-11-7-14(4-6-17(11)29-9-19(27)28)31-10-18-12(2)26-20(30-18)13-3-5-15(16(22)8-13)21(23,24)25/h3-8H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid?
2-[4-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]methylselanyl]-2-methylphenoxy]acetic acid has a molecular weight of 518.39 g/mol, XLogP of 4.58, 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]acetic acid is sourced from PubChem (CID 50925503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).