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

C24H25NO7S — CID 127029853

IUPAC2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1cc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc(OC)c1OC
InChIInChI=1S/C24H25NO7S/c1-13-21(12-31-16-5-6-17-15(9-22(26)27)11-32-18(17)10-16)33-24(25-13)14-7-19(28-2)23(30-4)20(8-14)29-3/h5-8,10,15H,9,11-12H2,1-4H3,(H,26,27)
InChIKeyBISMXNPTMQIXOD-UHFFFAOYSA-N
MW471.53 g/mol
LogP4.67
Rot. Bonds9

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

2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 127029853) has the molecular formula C24H25NO7S and a molecular weight of 471.53 g/mol. Its IUPAC name is 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID127029853
Molecular FormulaC24H25NO7S
Molecular Weight471.53 g/mol
Exact Mass471.14
IUPAC Name2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCOc1cc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc(OC)c1OC
InChIInChI=1S/C24H25NO7S/c1-13-21(12-31-16-5-6-17-15(9-22(26)27)11-32-18(17)10-16)33-24(25-13)14-7-19(28-2)23(30-4)20(8-14)29-3/h5-8,10,15H,9,11-12H2,1-4H3,(H,26,27)
InChIKeyBISMXNPTMQIXOD-UHFFFAOYSA-N
XLogP4.67
TPSA96.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[6-[[2-(3-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033820
2-[6-[[2-(1-benzofuran-2-yl)-4-methyl-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033241
2-[6-[(5-phenyl-1,3,4-thiadiazol-2-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 127033232
2-[(3R)-6-(methoxymethoxy)-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 125300617
2-[(3S)-6-[(6-methyl-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 170016620
2-[6-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111720
2-[5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-1H-isoindol-1-yl]acetic acid
CID 58942901
2-[6-[[3-(2,6-dimethylphenyl)-4-methoxyphenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 23111692
2-[6-[(7-bromo-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 169306887
2-[6-[[3-(5-hydroxy-3-methyl-2-bicyclo[4.2.0]octa-1,3,5-trienyl)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 123746153
2-[6-[3-[4-(4-cyanophenyl)phenoxy]propoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 23111792
2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 127029853) is 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is COc1cc(-c2nc(C)c(COc3ccc4c(c3)OCC4CC(=O)O)s2)cc(OC)c1OC.
What is the InChIKey of 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is BISMXNPTMQIXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO7S/c1-13-21(12-31-16-5-6-17-15(9-22(26)27)11-32-18(17)10-16)33-24(25-13)14-7-19(28-2)23(30-4)20(8-14)29-3/h5-8,10,15H,9,11-12H2,1-4H3,(H,26,27).
What are the key properties of 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 471.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-thiazol-5-yl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 127029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).