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

C21H19F4NO3S2 — CID 71069838

IUPAC2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)c(F)cc1OCC(=O)O
InChIInChI=1S/C21H19F4NO3S2/c1-11-7-17(15(22)8-16(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-14(6-4-13)21(23,24)25/h3-8,12,18H,9-10H2,1-2H3,(H,27,28)
InChIKeyNBEBTFLZTIRCHV-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.66
Rot. Bonds7

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

2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 71069838) has the molecular formula C21H19F4NO3S2 and a molecular weight of 473.51 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
PubChem CID71069838
Molecular FormulaC21H19F4NO3S2
Molecular Weight473.51 g/mol
Exact Mass473.07
IUPAC Name2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)c(F)cc1OCC(=O)O
InChIInChI=1S/C21H19F4NO3S2/c1-11-7-17(15(22)8-16(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-14(6-4-13)21(23,24)25/h3-8,12,18H,9-10H2,1-2H3,(H,27,28)
InChIKeyNBEBTFLZTIRCHV-UHFFFAOYSA-N
XLogP5.66
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 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) is 2-[5-fluoro-2-methyl-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-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCC2SC(c3ccc(C(F)(F)F)cc3)=NC2C)c(F)cc1OCC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is NBEBTFLZTIRCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4NO3S2/c1-11-7-17(15(22)8-16(11)29-9-19(27)28)30-10-18-12(2)26-20(31-18)13-3-5-14(6-4-13)21(23,24)25/h3-8,12,18H,9-10H2,1-2H3,(H,27,28).
What are the key properties of 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid?
2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 473.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 71069838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).