2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid

C22H16F3NO4S2 — CID 10127969

IUPAC2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccoc12
InChIInChI=1S/C22H16F3NO4S2/c1-12-18(32-21(26-12)13-2-4-14(5-3-13)22(23,24)25)11-31-17-7-6-16(30-10-19(27)28)15-8-9-29-20(15)17/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyFJTRLFAKDFQDSC-UHFFFAOYSA-N
MW479.50 g/mol
LogP6.64
Rot. Bonds7

About 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid

2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid (PubChem CID 10127969) has the molecular formula C22H16F3NO4S2 and a molecular weight of 479.50 g/mol. Its IUPAC name is 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid
PubChem CID10127969
Molecular FormulaC22H16F3NO4S2
Molecular Weight479.50 g/mol
Exact Mass479.05
IUPAC Name2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccoc12
InChIInChI=1S/C22H16F3NO4S2/c1-12-18(32-21(26-12)13-2-4-14(5-3-13)22(23,24)25)11-31-17-7-6-16(30-10-19(27)28)15-8-9-29-20(15)17/h2-9H,10-11H2,1H3,(H,27,28)
InChIKeyFJTRLFAKDFQDSC-UHFFFAOYSA-N
XLogP6.64
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[8-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]isoquinolin-5-yl]oxyacetic acid
CID 10239035
2-[5-chloro-2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10195738
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-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfinyl]phenoxy]acetic acid
CID 71464601
methyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11259888
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[4-[ethyl-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]amino]-2-methylphenoxy]acetic acid
CID 11317226
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-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[4-[[4-[(4-cyanophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 21109414
2-[4-[[2-(3-fluoro-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 118688826

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid?
The IUPAC name of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid (CID 10127969) is 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid?
The canonical SMILES for 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CSc1ccc(OCC(=O)O)c2ccoc12.
What is the InChIKey of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid?
The InChIKey is FJTRLFAKDFQDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4S2/c1-12-18(32-21(26-12)13-2-4-14(5-3-13)22(23,24)25)11-31-17-7-6-16(30-10-19(27)28)15-8-9-29-20(15)17/h2-9H,10-11H2,1H3,(H,27,28).
What are the key properties of 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid?
2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid has a molecular weight of 479.50 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]-1-benzofuran-4-yl]oxy]acetic acid is sourced from PubChem (CID 10127969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).