ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate

C25H26F3NO3S2 — CID 162535274

IUPACethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CC
InChIInChI=1S/C25H26F3NO3S2/c1-5-17-13-20(11-12-21(17)32-16(4)24(30)31-6-2)33-14-22-15(3)29-23(34-22)18-7-9-19(10-8-18)25(26,27)28/h7-13,16H,5-6,14H2,1-4H3
InChIKeyAKPSFNWVGPPKQY-UHFFFAOYSA-N
MW509.62 g/mol
LogP7.32
Rot. Bonds9

About ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate

ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate (PubChem CID 162535274) has the molecular formula C25H26F3NO3S2 and a molecular weight of 509.62 g/mol. Its IUPAC name is ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
PubChem CID162535274
Molecular FormulaC25H26F3NO3S2
Molecular Weight509.62 g/mol
Exact Mass509.13
IUPAC Nameethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CC
InChIInChI=1S/C25H26F3NO3S2/c1-5-17-13-20(11-12-21(17)32-16(4)24(30)31-6-2)33-14-22-15(3)29-23(34-22)18-7-9-19(10-8-18)25(26,27)28/h7-13,16H,5-6,14H2,1-4H3
InChIKeyAKPSFNWVGPPKQY-UHFFFAOYSA-N
XLogP7.32
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-[[4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoate
CID 21109558
ethyl 2-[2-methyl-4-[[4-(thiophen-2-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109496
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
ethyl 2-[4-[[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoate
CID 21109497
diethyl 5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 141250596
2-[4-[[4-benzyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 21109187
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[2-methyl-4-[[4-[(4-pentanoylpiperazin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate
CID 21109481
2-[4-[[4-[(4-fluorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]propanoic acid
CID 10303141
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
ethyl 3-[2,5-dimethoxy-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenyl]propanoate
CID 59113653
2-[4-[[4-(morpholin-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-propylphenoxy]propanoic acid
CID 21109277

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate (CID 162535274) is ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)cc1CC.
What is the InChIKey of ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate?
The InChIKey is AKPSFNWVGPPKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S2/c1-5-17-13-20(11-12-21(17)32-16(4)24(30)31-6-2)33-14-22-15(3)29-23(34-22)18-7-9-19(10-8-18)25(26,27)28/h7-13,16H,5-6,14H2,1-4H3.
What are the key properties of ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate?
ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate has a molecular weight of 509.62 g/mol, XLogP of 7.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-ethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]propanoate is sourced from PubChem (CID 162535274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).