2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C22H18F3NO4S — CID 127029850

IUPAC2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C22H18F3NO4S/c1-12-19(31-21(26-12)13-2-4-15(5-3-13)22(23,24)25)11-29-16-6-7-17-14(8-20(27)28)10-30-18(17)9-16/h2-7,9,14H,8,10-11H2,1H3,(H,27,28)
InChIKeyYBBZJHLFUPKHJD-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.67
Rot. Bonds6

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

2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127029850) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127029850
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C22H18F3NO4S/c1-12-19(31-21(26-12)13-2-4-15(5-3-13)22(23,24)25)11-29-16-6-7-17-14(8-20(27)28)10-30-18(17)9-16/h2-7,9,14H,8,10-11H2,1H3,(H,27,28)
InChIKeyYBBZJHLFUPKHJD-UHFFFAOYSA-N
XLogP5.67
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.67
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-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127029850) is 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is YBBZJHLFUPKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c1-12-19(31-21(26-12)13-2-4-15(5-3-13)22(23,24)25)11-29-16-6-7-17-14(8-20(27)28)10-30-18(17)9-16/h2-7,9,14H,8,10-11H2,1H3,(H,27,28).
What are the key properties of 2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 449.45 g/mol, XLogP of 5.67, 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-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127029850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).