2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid

C28H30F3NO5S2 — CID 21109354

IUPAC2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
SMILESCCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1OCC(=O)O
InChIInChI=1S/C28H30F3NO5S2/c1-2-5-19-14-21(11-12-23(19)36-16-25(33)34)38-17-24-22(15-37-26-6-3-4-13-35-26)32-27(39-24)18-7-9-20(10-8-18)28(29,30)31/h7-12,14,26H,2-6,13,15-17H2,1H3,(H,33,34)
InChIKeyXSWZVZZTIMBYPS-UHFFFAOYSA-N
MW581.68 g/mol
LogP7.58
Rot. Bonds12

About 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid

2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid (PubChem CID 21109354) has the molecular formula C28H30F3NO5S2 and a molecular weight of 581.68 g/mol. Its IUPAC name is 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
PubChem CID21109354
Molecular FormulaC28H30F3NO5S2
Molecular Weight581.68 g/mol
Exact Mass581.15
IUPAC Name2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
SMILESCCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1OCC(=O)O
InChIInChI=1S/C28H30F3NO5S2/c1-2-5-19-14-21(11-12-23(19)36-16-25(33)34)38-17-24-22(15-37-26-6-3-4-13-35-26)32-27(39-24)18-7-9-20(10-8-18)28(29,30)31/h7-12,14,26H,2-6,13,15-17H2,1H3,(H,33,34)
InChIKeyXSWZVZZTIMBYPS-UHFFFAOYSA-N
XLogP7.58
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.68
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
CID 21109397
2-[4-[[4-[[4-(4-ethoxyphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid
CID 69220951
2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetate
CID 21109408
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109277
ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate
CID 21109558
2-[4-[[4-[(4-acetylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109259
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109424
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid (CID 21109354) is 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid is CCCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COC2CCCCO2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?
The InChIKey is XSWZVZZTIMBYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO5S2/c1-2-5-19-14-21(11-12-23(19)36-16-25(33)34)38-17-24-22(15-37-26-6-3-4-13-35-26)32-27(39-24)18-7-9-20(10-8-18)28(29,30)31/h7-12,14,26H,2-6,13,15-17H2,1H3,(H,33,34).
What are the key properties of 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid?
2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid has a molecular weight of 581.68 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(oxan-2-yloxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]acetic acid is sourced from PubChem (CID 21109354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).