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

C22H20F3NO3S2 — CID 10162100

IUPACmethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
InChIInChI=1S/C22H20F3NO3S2/c1-14-19(31-21(26-14)16-6-8-17(9-7-16)22(23,24)25)11-29-18-5-3-4-15(10-18)12-30-13-20(27)28-2/h3-10H,11-13H2,1-2H3
InChIKeyWJYJWBTVUPJVOI-UHFFFAOYSA-N
MW467.53 g/mol
LogP6.12
Rot. Bonds8

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

methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate (PubChem CID 10162100) has the molecular formula C22H20F3NO3S2 and a molecular weight of 467.53 g/mol. Its IUPAC name is methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate
PubChem CID10162100
Molecular FormulaC22H20F3NO3S2
Molecular Weight467.53 g/mol
Exact Mass467.08
IUPAC Namemethyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1
InChIInChI=1S/C22H20F3NO3S2/c1-14-19(31-21(26-14)16-6-8-17(9-7-16)22(23,24)25)11-29-18-5-3-4-15(10-18)12-30-13-20(27)28-2/h3-10H,11-13H2,1-2H3
InChIKeyWJYJWBTVUPJVOI-UHFFFAOYSA-N
XLogP6.12
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate?
The IUPAC name of methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate (CID 10162100) is methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate is COC(=O)CSCc1cccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)c1.
What is the InChIKey of methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate?
The InChIKey is WJYJWBTVUPJVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S2/c1-14-19(31-21(26-14)16-6-8-17(9-7-16)22(23,24)25)11-29-18-5-3-4-15(10-18)12-30-13-20(27)28-2/h3-10H,11-13H2,1-2H3.
What are the key properties of methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate?
methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate has a molecular weight of 467.53 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylsulfanyl]acetate is sourced from PubChem (CID 10162100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).