2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid

C22H21N3O5S — CID 123798146

IUPAC2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1CCc1cn(C(C)(C)C(=O)O)c(=O)c2nc(-c3ncco3)sc12
InChIInChI=1S/C22H21N3O5S/c1-22(2,21(27)28)25-12-14(9-8-13-6-4-5-7-15(13)29-3)17-16(20(25)26)24-19(31-17)18-23-10-11-30-18/h4-7,10-12H,8-9H2,1-3H3,(H,27,28)
InChIKeySFOPIBSCZZODOK-UHFFFAOYSA-N
MW439.49 g/mol
LogP3.73
Rot. Bonds7

About 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid

2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid (PubChem CID 123798146) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
PubChem CID123798146
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid
SMILESCOc1ccccc1CCc1cn(C(C)(C)C(=O)O)c(=O)c2nc(-c3ncco3)sc12
InChIInChI=1S/C22H21N3O5S/c1-22(2,21(27)28)25-12-14(9-8-13-6-4-5-7-15(13)29-3)17-16(20(25)26)24-19(31-17)18-23-10-11-30-18/h4-7,10-12H,8-9H2,1-3H3,(H,27,28)
InChIKeySFOPIBSCZZODOK-UHFFFAOYSA-N
XLogP3.73
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 2-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]acetate
CID 121286762
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,2,4-trioxothieno[2,3-c][1,2,6]thiadiazin-3-yl]-2-methylpropanoic acid;propan-2-ol
CID 144744495
7-[(2S)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-5-(2-methyl-3-oxobutan-2-yl)-2-(1,3-oxazol-2-yl)-[1,3]oxazolo[5,4-c]pyridin-4-one
CID 134565553
2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxotriazolo[4,5-c]pyridin-5-yl]acetic acid
CID 123550322
methyl 2-[1-[2-[2-(2-methoxyphenyl)ethoxy]-5-methyl-6-(1,3-oxazol-2-yl)-4-oxothieno[2,3-d]pyrimidin-3-yl]cyclopropyl]acetate
CID 137435743
3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4-oxothieno[3,2-c]pyridin-5-yl]propanenitrile;oxan-4-ol
CID 144744437
3-(1-hydroxy-2-methylpropan-2-yl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
CID 134570065
2-[[3-[7-[2-(2-methoxyphenyl)ethyl]-3-methyl-2-(1,3-oxazol-2-yl)-4,6-dioxothieno[2,3-b]pyridin-5-yl]-2-methylpropanoyl]-methylamino]acetic acid
CID 166814050
2-[1-[2-(2-ethoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;2-[1-[2-(2-ethoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
CID 160597502
2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propylacetamide
CID 145304401
ethane-1,2-diol;2-[1-[2-(2-methoxyphenyl)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-methyl-N-propylacetamide
CID 145304187
2-[3-[(2R)-2-(2-methoxyphenyl)-2-propan-2-yloxyethyl]-7-methyl-8-(1,3-oxazol-2-yl)-2,6-dioxopurin-1-yl]-2-methylpropanoic acid
CID 121286750

Frequently Asked Questions

What is the IUPAC name of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid (CID 123798146) is 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid is COc1ccccc1CCc1cn(C(C)(C)C(=O)O)c(=O)c2nc(-c3ncco3)sc12.
What is the InChIKey of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
The InChIKey is SFOPIBSCZZODOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-22(2,21(27)28)25-12-14(9-8-13-6-4-5-7-15(13)29-3)17-16(20(25)26)24-19(31-17)18-23-10-11-30-18/h4-7,10-12H,8-9H2,1-3H3,(H,27,28).
What are the key properties of 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid?
2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid has a molecular weight of 439.49 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[2-(2-methoxyphenyl)ethyl]-2-(1,3-oxazol-2-yl)-4-oxo-[1,3]thiazolo[4,5-c]pyridin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 123798146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).