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

C21H19NO4S — CID 127033514

IUPAC2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H19NO4S/c1-13-19(27-21(22-13)14-5-3-2-4-6-14)12-25-16-7-8-17-15(9-20(23)24)11-26-18(17)10-16/h2-8,10,15H,9,11-12H2,1H3,(H,23,24)
InChIKeyVSNIXNDNLLSUIY-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.65
Rot. Bonds6

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

2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127033514) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127033514
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H19NO4S/c1-13-19(27-21(22-13)14-5-3-2-4-6-14)12-25-16-7-8-17-15(9-20(23)24)11-26-18(17)10-16/h2-8,10,15H,9,11-12H2,1H3,(H,23,24)
InChIKeyVSNIXNDNLLSUIY-UHFFFAOYSA-N
XLogP4.65
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.65
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-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-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127033514) is 2-[6-[(4-methyl-2-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-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-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(-c2ccccc2)sc1COc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is VSNIXNDNLLSUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-19(27-21(22-13)14-5-3-2-4-6-14)12-25-16-7-8-17-15(9-20(23)24)11-26-18(17)10-16/h2-8,10,15H,9,11-12H2,1H3,(H,23,24).
What are the key properties of 2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 381.45 g/mol, XLogP of 4.65, 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-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127033514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).