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

C24H26F3NO3S2 — CID 71069903

IUPACmethyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCCc1cc(OCC(=O)OC)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C24H26F3NO3S2/c1-5-16-11-19(31-12-22(29)30-4)14(2)10-20(16)32-13-21-15(3)28-23(33-21)17-6-8-18(9-7-17)24(25,26)27/h6-11,15,21H,5,12-13H2,1-4H3
InChIKeyMHQYCHVUEAUQDU-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.17
Rot. Bonds8

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

methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 71069903) has the molecular formula C24H26F3NO3S2 and a molecular weight of 497.60 g/mol. Its IUPAC name is methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID71069903
Molecular FormulaC24H26F3NO3S2
Molecular Weight497.60 g/mol
Exact Mass497.13
IUPAC Namemethyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCCc1cc(OCC(=O)OC)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C24H26F3NO3S2/c1-5-16-11-19(31-12-22(29)30-4)14(2)10-20(16)32-13-21-15(3)28-23(33-21)17-6-8-18(9-7-17)24(25,26)27/h6-11,15,21H,5,12-13H2,1-4H3
InChIKeyMHQYCHVUEAUQDU-UHFFFAOYSA-N
XLogP6.17
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 71069903) is methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is CCc1cc(OCC(=O)OC)c(C)cc1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C.
What is the InChIKey of methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is MHQYCHVUEAUQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3S2/c1-5-16-11-19(31-12-22(29)30-4)14(2)10-20(16)32-13-21-15(3)28-23(33-21)17-6-8-18(9-7-17)24(25,26)27/h6-11,15,21H,5,12-13H2,1-4H3.
What are the key properties of methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 497.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-ethyl-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 71069903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).