2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane

C29H25F3N2O3S2 — CID 69379868

IUPAC2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane
SMILESC.Cc1cc(SC(Cc2ccc(C#N)cc2)c2cnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C28H21F3N2O3S2.CH4/c1-17-12-22(10-11-23(17)36-16-26(34)35)37-24(13-18-2-4-19(14-32)5-3-18)25-15-33-27(38-25)20-6-8-21(9-7-20)28(29,30)31;/h2-12,15,24H,13,16H2,1H3,(H,34,35);1H4
InChIKeyQUSISAHSRUJZLX-UHFFFAOYSA-N
MW570.66 g/mol
LogP8.18
Rot. Bonds9

About 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane

2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane (PubChem CID 69379868) has the molecular formula C29H25F3N2O3S2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane.

Molecular Properties

Compound Name2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane
PubChem CID69379868
Molecular FormulaC29H25F3N2O3S2
Molecular Weight570.66 g/mol
Exact Mass570.13
IUPAC Name2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane
SMILESC.Cc1cc(SC(Cc2ccc(C#N)cc2)c2cnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O
InChIInChI=1S/C28H21F3N2O3S2.CH4/c1-17-12-22(10-11-23(17)36-16-26(34)35)37-24(13-18-2-4-19(14-32)5-3-18)25-15-33-27(38-25)20-6-8-21(9-7-20)28(29,30)31;/h2-12,15,24H,13,16H2,1H3,(H,34,35);1H4
InChIKeyQUSISAHSRUJZLX-UHFFFAOYSA-N
XLogP8.18
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-methyl-4-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 59193101
2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 21109414
2-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-selenazol-5-yl]-2-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]ethyl]sulfanylphenoxy]acetic acid
CID 56941828
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
CID 24990051
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
The IUPAC name of 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane (CID 69379868) is 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane.
What is the SMILES notation for 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
The canonical SMILES for 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane is C.Cc1cc(SC(Cc2ccc(C#N)cc2)c2cnc(-c3ccc(C(F)(F)F)cc3)s2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
The InChIKey is QUSISAHSRUJZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O3S2.CH4/c1-17-12-22(10-11-23(17)36-16-26(34)35)37-24(13-18-2-4-19(14-32)5-3-18)25-15-33-27(38-25)20-6-8-21(9-7-20)28(29,30)31;/h2-12,15,24H,13,16H2,1H3,(H,34,35);1H4.
What are the key properties of 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane?
2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane has a molecular weight of 570.66 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-cyanophenyl)-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl]sulfanyl-2-methylphenoxy]acetic acid;methane is sourced from PubChem (CID 69379868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).