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

C21H18FNO4S — CID 127034369

IUPAC2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2cccc(F)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H18FNO4S/c1-12-19(28-21(23-12)13-3-2-4-15(22)7-13)11-26-16-5-6-17-14(8-20(24)25)10-27-18(17)9-16/h2-7,9,14H,8,10-11H2,1H3,(H,24,25)
InChIKeyOVKLRVWGHCFSIX-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.79
Rot. Bonds6

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

2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127034369) has the molecular formula C21H18FNO4S and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127034369
Molecular FormulaC21H18FNO4S
Molecular Weight399.44 g/mol
Exact Mass399.09
IUPAC Name2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2cccc(F)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H18FNO4S/c1-12-19(28-21(23-12)13-3-2-4-15(22)7-13)11-26-16-5-6-17-14(8-20(24)25)10-27-18(17)9-16/h2-7,9,14H,8,10-11H2,1H3,(H,24,25)
InChIKeyOVKLRVWGHCFSIX-UHFFFAOYSA-N
XLogP4.79
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127034369) is 2-[6-[[2-(3-fluorophenyl)-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-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(-c2cccc(F)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is OVKLRVWGHCFSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4S/c1-12-19(28-21(23-12)13-3-2-4-15(22)7-13)11-26-16-5-6-17-14(8-20(24)25)10-27-18(17)9-16/h2-7,9,14H,8,10-11H2,1H3,(H,24,25).
What are the key properties of 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 399.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127034369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).