tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate

C24H26F3N3O4S2 — CID 59759407

IUPACtert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cs1
InChIInChI=1S/C24H26F3N3O4S2/c1-22(2,3)34-19(31)23(4,5)36-21-30-17(14-35-21)10-11-32-20-28-12-16(13-29-20)15-6-8-18(9-7-15)33-24(25,26)27/h6-9,12-14H,10-11H2,1-5H3
InChIKeyPIMLXHRFZQOPPV-UHFFFAOYSA-N
MW541.62 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate

tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate (PubChem CID 59759407) has the molecular formula C24H26F3N3O4S2 and a molecular weight of 541.62 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
PubChem CID59759407
Molecular FormulaC24H26F3N3O4S2
Molecular Weight541.62 g/mol
Exact Mass541.13
IUPAC Nametert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cs1
InChIInChI=1S/C24H26F3N3O4S2/c1-22(2,3)34-19(31)23(4,5)36-21-30-17(14-35-21)10-11-32-20-28-12-16(13-29-20)15-6-8-18(9-7-15)33-24(25,26)27/h6-9,12-14H,10-11H2,1-5H3
InChIKeyPIMLXHRFZQOPPV-UHFFFAOYSA-N
XLogP6.33
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl 2-methyl-2-[[4-[2-[4-[5-(trifluoromethoxy)-2-pyridinyl]phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate
CID 59759366
2-methyl-2-[[4-[2-[5-[4-(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59758949
5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoic acid
CID 59759162
[4-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]phenyl] benzoate
CID 59759011
2-methyl-2-[[4-[2-[4-(4-methylphenyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 143570784
tert-butyl 2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 59759218
2-[[4-[2-[4-(5-fluoro-2-pyridinyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59758863
2-methyl-2-[[4-[2-[[5-[3-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid;hydrochloride
CID 67398751
ethyl 2-[[4-[2-[[4-(4-fluorophenyl)phenyl]methoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoate
CID 59759324
2-[[4-[2-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
CID 67398031
2-methyl-2-[[4-[2-[4-(2-phenylethynyl)phenoxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 59759414
2-[[4-[2-[[3-cyano-5-(4-fluorophenyl)-2-pyridinyl]oxy]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid
CID 59759330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate (CID 59759407) is tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate is CC(C)(C)OC(=O)C(C)(C)Sc1nc(CCOc2ncc(-c3ccc(OC(F)(F)F)cc3)cn2)cs1.
What is the InChIKey of tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
The InChIKey is PIMLXHRFZQOPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O4S2/c1-22(2,3)34-19(31)23(4,5)36-21-30-17(14-35-21)10-11-32-20-28-12-16(13-29-20)15-6-8-18(9-7-15)33-24(25,26)27/h6-9,12-14H,10-11H2,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate?
tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate has a molecular weight of 541.62 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 59759407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).