2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid

C58H46F12N2O7S5 — CID 87797032

IUPAC2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCC(=O)O.Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2CSc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C30H22F9NO4S2.C28H24F3NO3S3/c1-15-9-22(7-8-24(15)44-14-25(41)42)45-16(2)26-23(40-27(46-26)17-3-5-18(6-4-17)28(31,32)33)13-43-21-11-19(29(34,35)36)10-20(12-21)30(37,38)39;1-17-14-22(12-13-24(17)35-15-25(33)34)37-18(2)26-23(16-36-21-6-4-3-5-7-21)32-27(38-26)19-8-10-20(11-9-19)28(29,30)31/h3-12,16H,13-14H2,1-2H3,(H,41,42);3-14,18H,15-16H2,1-2H3,(H,33,34)
InChIKeyLSWZZDZJADWXEO-UHFFFAOYSA-N
MW1271.32 g/mol
LogP18.82
Rot. Bonds20

About 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid

2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid (PubChem CID 87797032) has the molecular formula C58H46F12N2O7S5 and a molecular weight of 1271.32 g/mol. Its IUPAC name is 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid
PubChem CID87797032
Molecular FormulaC58H46F12N2O7S5
Molecular Weight1271.32 g/mol
Exact Mass1270.17
IUPAC Name2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCC(=O)O.Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2CSc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C30H22F9NO4S2.C28H24F3NO3S3/c1-15-9-22(7-8-24(15)44-14-25(41)42)45-16(2)26-23(40-27(46-26)17-3-5-18(6-4-17)28(31,32)33)13-43-21-11-19(29(34,35)36)10-20(12-21)30(37,38)39;1-17-14-22(12-13-24(17)35-15-25(33)34)37-18(2)26-23(16-36-21-6-4-3-5-7-21)32-27(38-26)19-8-10-20(11-9-19)28(29,30)31/h3-12,16H,13-14H2,1-2H3,(H,41,42);3-14,18H,15-16H2,1-2H3,(H,33,34)
InChIKeyLSWZZDZJADWXEO-UHFFFAOYSA-N
XLogP18.82
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.32
LogP ≤ 518.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid (CID 87797032) is 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid is Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1OCC(=O)O.Cc1cc(SC(C)c2sc(-c3ccc(C(F)(F)F)cc3)nc2CSc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid?
The InChIKey is LSWZZDZJADWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F9NO4S2.C28H24F3NO3S3/c1-15-9-22(7-8-24(15)44-14-25(41)42)45-16(2)26-23(40-27(46-26)17-3-5-18(6-4-17)28(31,32)33)13-43-21-11-19(29(34,35)36)10-20(12-21)30(37,38)39;1-17-14-22(12-13-24(17)35-15-25(33)34)37-18(2)26-23(16-36-21-6-4-3-5-7-21)32-27(38-26)19-8-10-20(11-9-19)28(29,30)31/h3-12,16H,13-14H2,1-2H3,(H,41,42);3-14,18H,15-16H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid?
2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid has a molecular weight of 1271.32 g/mol, XLogP of 18.82, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[4-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid;2-[2-methyl-4-[1-[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 87797032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).