2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid

C22H16F3NO4S — CID 11992187

IUPAC2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CSc2ccc3c(CC(=O)O)coc3c2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO4S/c1-12-18(26-30-21(12)13-2-4-15(5-3-13)22(23,24)25)11-31-16-6-7-17-14(8-20(27)28)10-29-19(17)9-16/h2-7,9-10H,8,11H2,1H3,(H,27,28)
InChIKeyNJBOLUGIGIUCPT-UHFFFAOYSA-N
MW447.43 g/mol
LogP6.33
Rot. Bonds6

About 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid

2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid (PubChem CID 11992187) has the molecular formula C22H16F3NO4S and a molecular weight of 447.43 g/mol. Its IUPAC name is 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
PubChem CID11992187
Molecular FormulaC22H16F3NO4S
Molecular Weight447.43 g/mol
Exact Mass447.08
IUPAC Name2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid
SMILESCc1c(CSc2ccc3c(CC(=O)O)coc3c2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO4S/c1-12-18(26-30-21(12)13-2-4-15(5-3-13)22(23,24)25)11-31-16-6-7-17-14(8-20(27)28)10-29-19(17)9-16/h2-7,9-10H,8,11H2,1H3,(H,27,28)
InChIKeyNJBOLUGIGIUCPT-UHFFFAOYSA-N
XLogP6.33
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.43
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid (CID 11992187) is 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid is Cc1c(CSc2ccc3c(CC(=O)O)coc3c2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
The InChIKey is NJBOLUGIGIUCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO4S/c1-12-18(26-30-21(12)13-2-4-15(5-3-13)22(23,24)25)11-31-16-6-7-17-14(8-20(27)28)10-29-19(17)9-16/h2-7,9-10H,8,11H2,1H3,(H,27,28).
What are the key properties of 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid has a molecular weight of 447.43 g/mol, XLogP of 6.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-methyl-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]methylsulfanyl]-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 11992187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).