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

C26H20F3NO3S2 — CID 90990550

IUPAC2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(c2ccccc2)(c2ccc(C(F)(F)F)cc2)c2cncs2)ccc1OCC(=O)O
InChIInChI=1S/C26H20F3NO3S2/c1-17-13-21(11-12-22(17)33-15-24(31)32)35-25(23-14-30-16-34-23,18-5-3-2-4-6-18)19-7-9-20(10-8-19)26(27,28)29/h2-14,16H,15H2,1H3,(H,31,32)
InChIKeyQRMPZSCNEMQMJB-UHFFFAOYSA-N
MW515.58 g/mol
LogP7.02
Rot. Bonds8

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

2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid (PubChem CID 90990550) has the molecular formula C26H20F3NO3S2 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid
PubChem CID90990550
Molecular FormulaC26H20F3NO3S2
Molecular Weight515.58 g/mol
Exact Mass515.08
IUPAC Name2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(SC(c2ccccc2)(c2ccc(C(F)(F)F)cc2)c2cncs2)ccc1OCC(=O)O
InChIInChI=1S/C26H20F3NO3S2/c1-17-13-21(11-12-22(17)33-15-24(31)32)35-25(23-14-30-16-34-23,18-5-3-2-4-6-18)19-7-9-20(10-8-19)26(27,28)29/h2-14,16H,15H2,1H3,(H,31,32)
InChIKeyQRMPZSCNEMQMJB-UHFFFAOYSA-N
XLogP7.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
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-[(1S)-1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-2-phenylethyl]sulfanylphenoxy]acetic acid
CID 59193101
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[4-[(Z)-3-(4-fluorophenyl)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10392856
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-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid (CID 90990550) is 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid is Cc1cc(SC(c2ccccc2)(c2ccc(C(F)(F)F)cc2)c2cncs2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid?
The InChIKey is QRMPZSCNEMQMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3NO3S2/c1-17-13-21(11-12-22(17)33-15-24(31)32)35-25(23-14-30-16-34-23,18-5-3-2-4-6-18)19-7-9-20(10-8-19)26(27,28)29/h2-14,16H,15H2,1H3,(H,31,32).
What are the key properties of 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid?
2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid has a molecular weight of 515.58 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[phenyl-(1,3-thiazol-5-yl)-[4-(trifluoromethyl)phenyl]methyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 90990550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).