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

C28H32F3NO5S — CID 68617209

IUPACethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C)cc1OCC)OCC
InChIInChI=1S/C28H32F3NO5S/c1-5-34-24-17-22(13-10-20(24)16-25(35-6-2)27(33)36-7-3)37-15-14-23-18(4)38-26(32-23)19-8-11-21(12-9-19)28(29,30)31/h8-13,17,25H,5-7,14-16H2,1-4H3
InChIKeyFPMKSIVBCAFTCO-UHFFFAOYSA-N
MW551.63 g/mol
LogP6.67
Rot. Bonds13

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

ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate (PubChem CID 68617209) has the molecular formula C28H32F3NO5S and a molecular weight of 551.63 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
PubChem CID68617209
Molecular FormulaC28H32F3NO5S
Molecular Weight551.63 g/mol
Exact Mass551.20
IUPAC Nameethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C)cc1OCC)OCC
InChIInChI=1S/C28H32F3NO5S/c1-5-34-24-17-22(13-10-20(24)16-25(35-6-2)27(33)36-7-3)37-15-14-23-18(4)38-26(32-23)19-8-11-21(12-9-19)28(29,30)31/h8-13,17,25H,5-7,14-16H2,1-4H3
InChIKeyFPMKSIVBCAFTCO-UHFFFAOYSA-N
XLogP6.67
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-ethoxy-3-[2-ethyl-4-[(1R)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoate
CID 68616442
3-[2-methyl-4-[2-[5-propyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10217421
2-ethoxy-3-[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-methylphenyl]propanoic acid
CID 22647431
(2S)-2-ethoxy-3-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]propanoic acid
CID 68617862
methyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]-1-benzothiophen-7-yl]propanoate
CID 68616484
3-[4-[2-[2-(4-tert-butylphenyl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 22647439
2-[4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]-1-benzothiophen-3-yl]acetic acid
CID 10322783
methyl 3-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-ethoxypropanoate
CID 68616602
(2S)-3-[4-[[2-(4-tert-butylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-ethoxyphenyl]-2-ethoxypropanoic acid
CID 10005429
ethyl (2S)-3-[4-[3-[4-(1,3-benzothiazol-2-yl)phenoxy]propoxy]phenyl]-2-ethoxypropanoate
CID 142699943
3-[4-[cyclopropyl-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-2-ethoxypropanoic acid
CID 22647470
3-[4-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-4-yl]ethoxy]-3-fluorophenyl]-2-ethoxypropanoic acid
CID 22647505

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate (CID 68617209) is ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C)cc1OCC)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate?
The InChIKey is FPMKSIVBCAFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3NO5S/c1-5-34-24-17-22(13-10-20(24)16-25(35-6-2)27(33)36-7-3)37-15-14-23-18(4)38-26(32-23)19-8-11-21(12-9-19)28(29,30)31/h8-13,17,25H,5-7,14-16H2,1-4H3.
What are the key properties of ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate has a molecular weight of 551.63 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[2-ethoxy-4-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoate is sourced from PubChem (CID 68617209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).