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

C22H21NO4S — CID 127033818

IUPAC2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIInChI=1S/C22H21NO4S/c1-13-3-5-15(6-4-13)22-23-14(2)20(28-22)12-26-17-7-8-18-16(9-21(24)25)11-27-19(18)10-17/h3-8,10,16H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyPWGQGIZDZIYRGV-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.96
Rot. Bonds6

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

2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127033818) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127033818
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1
InChIInChI=1S/C22H21NO4S/c1-13-3-5-15(6-4-13)22-23-14(2)20(28-22)12-26-17-7-8-18-16(9-21(24)25)11-27-19(18)10-17/h3-8,10,16H,9,11-12H2,1-2H3,(H,24,25)
InChIKeyPWGQGIZDZIYRGV-UHFFFAOYSA-N
XLogP4.96
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.96
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-methylphenyl)-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-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127033818) is 2-[6-[[4-methyl-2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1ccc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc1.
What is the InChIKey of 2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is PWGQGIZDZIYRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-13-3-5-15(6-4-13)22-23-14(2)20(28-22)12-26-17-7-8-18-16(9-21(24)25)11-27-19(18)10-17/h3-8,10,16H,9,11-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 4.96, 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-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127033818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).