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

C21H18ClNO4S — CID 127033820

IUPAC2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2cccc(Cl)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H18ClNO4S/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)
InChIKeyANKBTKFKNQIIQO-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.30
Rot. Bonds6

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

2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127033820) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127033820
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2cccc(Cl)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O
InChIInChI=1S/C21H18ClNO4S/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)
InChIKeyANKBTKFKNQIIQO-UHFFFAOYSA-N
XLogP5.30
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-(5-(2-(2-(4-chlorophenyl)-5-methylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 44442457
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
2-[6-[[2-(4-Methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127029851
2-[6-[[4-Methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127030730
2-[6-[(4-Methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033239
2-[6-[(4-Methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033514
2-[6-[[4-Methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033818
2-[6-[[2-(4-Chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033821
2-[6-[[2-(3-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127034369
2-[6-[[2-(4-Fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127034370
2-[(3S)-6-[[3-[4-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 57414543
(3S)-2,3-dihydro-6-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5-thiazolyl]methoxy]-3-benzofuranacetic acid
CID 155565451

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[2-(3-chlorophenyl)-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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127033820) is 2-[6-[[2-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(-c2cccc(Cl)c2)sc1COc1ccc2c(c1)OCC2CC(=O)O.
What is the InChIKey of 2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is ANKBTKFKNQIIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 415.90 g/mol, XLogP of 5.30, 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-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127033820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).