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

C22H21NO5S — CID 127029851

IUPAC2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIInChI=1S/C22H21NO5S/c1-13-20(29-22(23-13)14-3-5-16(26-2)6-4-14)12-27-17-7-8-18-15(9-21(24)25)11-28-19(18)10-17/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyYLMINLFFTIVZTE-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.66
Rot. Bonds7

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

2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127029851) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127029851
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIInChI=1S/C22H21NO5S/c1-13-20(29-22(23-13)14-3-5-16(26-2)6-4-14)12-27-17-7-8-18-15(9-21(24)25)11-28-19(18)10-17/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyYLMINLFFTIVZTE-UHFFFAOYSA-N
XLogP4.66
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127029851) is 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1.
What is the InChIKey of 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is YLMINLFFTIVZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-13-20(29-22(23-13)14-3-5-16(26-2)6-4-14)12-27-17-7-8-18-15(9-21(24)25)11-28-19(18)10-17/h3-8,10,15H,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 411.48 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127029851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).