2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C28H21F3N2O4S2 — CID 21109414

IUPAC2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2ccc(C#N)cc2)ccc1OCC(=O)O
InChIInChI=1S/C28H21F3N2O4S2/c1-17-12-22(10-11-24(17)37-15-26(34)35)38-16-25-23(14-36-21-8-2-18(13-32)3-9-21)33-27(39-25)19-4-6-20(7-5-19)28(29,30)31/h2-12H,14-16H2,1H3,(H,34,35)
InChIKeyKOTSRXLNWWCRCN-UHFFFAOYSA-N
MW570.61 g/mol
LogP7.34
Rot. Bonds10

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

2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 21109414) has the molecular formula C28H21F3N2O4S2 and a molecular weight of 570.61 g/mol. Its IUPAC name is 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID21109414
Molecular FormulaC28H21F3N2O4S2
Molecular Weight570.61 g/mol
Exact Mass570.09
IUPAC Name2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2ccc(C#N)cc2)ccc1OCC(=O)O
InChIInChI=1S/C28H21F3N2O4S2/c1-17-12-22(10-11-24(17)37-15-26(34)35)38-16-25-23(14-36-21-8-2-18(13-32)3-9-21)33-27(39-25)19-4-6-20(7-5-19)28(29,30)31/h2-12H,14-16H2,1H3,(H,34,35)
InChIKeyKOTSRXLNWWCRCN-UHFFFAOYSA-N
XLogP7.34
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.61
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 21109414) is 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2ccc(C#N)cc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is KOTSRXLNWWCRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4S2/c1-17-12-22(10-11-24(17)37-15-26(34)35)38-16-25-23(14-36-21-8-2-18(13-32)3-9-21)33-27(39-25)19-4-6-20(7-5-19)28(29,30)31/h2-12H,14-16H2,1H3,(H,34,35).
What are the key properties of 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 570.61 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 21109414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).