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

C22H22F3NO3S2 — CID 70990963

IUPACmethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C22H22F3NO3S2/c1-13-10-17(8-9-18(13)29-11-20(27)28-3)30-12-19-14(2)26-21(31-19)15-4-6-16(7-5-15)22(23,24)25/h4-10,14,19H,11-12H2,1-3H3
InChIKeyWBYLBELPKDDECS-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.61
Rot. Bonds7

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

methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (PubChem CID 70990963) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is methyl 2-[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-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
PubChem CID70990963
Molecular FormulaC22H22F3NO3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Namemethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C
InChIInChI=1S/C22H22F3NO3S2/c1-13-10-17(8-9-18(13)29-11-20(27)28-3)30-12-19-14(2)26-21(31-19)15-4-6-16(7-5-15)22(23,24)25/h4-10,14,19H,11-12H2,1-3H3
InChIKeyWBYLBELPKDDECS-UHFFFAOYSA-N
XLogP5.61
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[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-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate (CID 70990963) is methyl 2-[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-[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-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate is COC(=O)COc1ccc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)cc1C.
What is the InChIKey of methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
The InChIKey is WBYLBELPKDDECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-13-10-17(8-9-18(13)29-11-20(27)28-3)30-12-19-14(2)26-21(31-19)15-4-6-16(7-5-15)22(23,24)25/h4-10,14,19H,11-12H2,1-3H3.
What are the key properties of methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate?
methyl 2-[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 469.55 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[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 70990963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).