methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate

C23H24F3NO3S2 — CID 71069828

IUPACmethyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C23H24F3NO3S2/c1-13-9-18(10-14(2)21(13)30-11-20(28)29-4)31-12-19-15(3)27-22(32-19)16-5-7-17(8-6-16)23(24,25)26/h5-10,15,19H,11-12H2,1-4H3
InChIKeyYUURZOPEZSNJDZ-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.92
Rot. Bonds7

About methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate

methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 71069828) has the molecular formula C23H24F3NO3S2 and a molecular weight of 483.58 g/mol. Its IUPAC name is methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID71069828
Molecular FormulaC23H24F3NO3S2
Molecular Weight483.58 g/mol
Exact Mass483.11
IUPAC Namemethyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C23H24F3NO3S2/c1-13-9-18(10-14(2)21(13)30-11-20(28)29-4)31-12-19-15(3)27-22(32-19)16-5-7-17(8-6-16)23(24,25)26/h5-10,15,19H,11-12H2,1-4H3
InChIKeyYUURZOPEZSNJDZ-UHFFFAOYSA-N
XLogP5.92
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 71069828) is methyl 2-[2,6-dimethyl-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-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1c(C)cc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C.
What is the InChIKey of methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is YUURZOPEZSNJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3S2/c1-13-9-18(10-14(2)21(13)30-11-20(28)29-4)31-12-19-15(3)27-22(32-19)16-5-7-17(8-6-16)23(24,25)26/h5-10,15,19H,11-12H2,1-4H3.
What are the key properties of methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate has a molecular weight of 483.58 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 71069828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).