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

C22H22F3NO3S2 — CID 71069800

IUPAC2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C22H22F3NO3S2/c1-12-8-17(29-10-19(27)28)9-13(2)20(12)30-11-18-14(3)26-21(31-18)15-4-6-16(7-5-15)22(23,24)25/h4-9,14,18H,10-11H2,1-3H3,(H,27,28)
InChIKeyBJFODHJDBJBMIE-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.83
Rot. Bonds7

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

2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 71069800) has the molecular formula C22H22F3NO3S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID71069800
Molecular FormulaC22H22F3NO3S2
Molecular Weight469.55 g/mol
Exact Mass469.10
IUPAC Name2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)cc(C)c1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C
InChIInChI=1S/C22H22F3NO3S2/c1-12-8-17(29-10-19(27)28)9-13(2)20(12)30-11-18-14(3)26-21(31-18)15-4-6-16(7-5-15)22(23,24)25/h4-9,14,18H,10-11H2,1-3H3,(H,27,28)
InChIKeyBJFODHJDBJBMIE-UHFFFAOYSA-N
XLogP5.83
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-methyl-4-[[(4S,5R)-5-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 156016885
Methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 70990963
2-[5-(Methoxymethyl)-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 71069783
Methyl 2-[2-methoxy-5-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 71069788
2,2-Difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetic acid
CID 71069789
Methyl 2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetate
CID 71069825
Methyl 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 71069826
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
2-[5-Fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 71069838
Ethyl 2,2-difluoro-2-[5-methoxy-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methoxy]phenyl]sulfanylacetate
CID 71069869
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
2-[2-methyl-4-[(E)-3-[[methylsulfanyl-[4-(trifluoromethyl)phenyl]methylidene]amino]but-2-enyl]sulfanylphenoxy]acetic acid
CID 142133438

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (CID 71069800) is 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(OCC(=O)O)cc(C)c1SCC1SC(c2ccc(C(F)(F)F)cc2)=NC1C.
What is the InChIKey of 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is BJFODHJDBJBMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3S2/c1-12-8-17(29-10-19(27)28)9-13(2)20(12)30-11-18-14(3)26-21(31-18)15-4-6-16(7-5-15)22(23,24)25/h4-9,14,18H,10-11H2,1-3H3,(H,27,28).
What are the key properties of 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 469.55 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 71069800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).