4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid

C12H11NO6S — CID 117216367

IUPAC4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESCOc1cccc(OCC2=C(C(=O)O)S(=O)(=O)N=C2)c1
InChIInChI=1S/C12H11NO6S/c1-18-9-3-2-4-10(5-9)19-7-8-6-13-20(16,17)11(8)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeySGAVIGMROGHNCE-UHFFFAOYSA-N
MW297.29 g/mol
LogP0.83
Rot. Bonds5

About 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid

4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid (PubChem CID 117216367) has the molecular formula C12H11NO6S and a molecular weight of 297.29 g/mol. Its IUPAC name is 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
PubChem CID117216367
Molecular FormulaC12H11NO6S
Molecular Weight297.29 g/mol
Exact Mass297.03
IUPAC Name4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESCOc1cccc(OCC2=C(C(=O)O)S(=O)(=O)N=C2)c1
InChIInChI=1S/C12H11NO6S/c1-18-9-3-2-4-10(5-9)19-7-8-6-13-20(16,17)11(8)12(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeySGAVIGMROGHNCE-UHFFFAOYSA-N
XLogP0.83
TPSA102.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-hydroxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117216366
2-[(3-methoxyphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169766
2-hydroxy-3-(3-methoxyphenoxy)propanoic acid
CID 105465737
1-ethyl-5-[(3-methoxyphenoxy)methyl]triazole-4-carboxylic acid
CID 82207178
5-ethyl-2-[(3-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117098878
1-(2,6-difluorophenyl)-2-(3-methoxyphenoxy)ethanone
CID 43222244
3-(3-methoxyphenyl)-1,1-dioxothiophene-2-carboxylic acid
CID 117223020
(3-methoxyphenoxy)methanol
CID 10442564
1-(chloromethoxy)-3-methoxybenzene
CID 59086252
4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,3-thiazol-2-amine
CID 117191181
2-[4-[(3-methoxyphenoxy)methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 4980611
2-[(3-methoxyphenoxy)methyl]-1H-indole-6-carboxylic acid
CID 117180416

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid (CID 117216367) is 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid is COc1cccc(OCC2=C(C(=O)O)S(=O)(=O)N=C2)c1.
What is the InChIKey of 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The InChIKey is SGAVIGMROGHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO6S/c1-18-9-3-2-4-10(5-9)19-7-8-6-13-20(16,17)11(8)12(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid has a molecular weight of 297.29 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117216367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).