5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid

C12H9NO7S — CID 117218755

IUPAC5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCOc1ccccc1OC(=O)C1=C(C(=O)O)C=NS1(=O)=O
InChIInChI=1S/C12H9NO7S/c1-19-8-4-2-3-5-9(8)20-12(16)10-7(11(14)15)6-13-21(10,17)18/h2-6H,1H3,(H,14,15)
InChIKeyWIZDRORTGAWTCQ-UHFFFAOYSA-N
MW311.27 g/mol
LogP0.35
Rot. Bonds4

About 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid

5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid (PubChem CID 117218755) has the molecular formula C12H9NO7S and a molecular weight of 311.27 g/mol. Its IUPAC name is 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
PubChem CID117218755
Molecular FormulaC12H9NO7S
Molecular Weight311.27 g/mol
Exact Mass311.01
IUPAC Name5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCOc1ccccc1OC(=O)C1=C(C(=O)O)C=NS1(=O)=O
InChIInChI=1S/C12H9NO7S/c1-19-8-4-2-3-5-9(8)20-12(16)10-7(11(14)15)6-13-21(10,17)18/h2-6H,1H3,(H,14,15)
InChIKeyWIZDRORTGAWTCQ-UHFFFAOYSA-N
XLogP0.35
TPSA119.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-(2-methoxyphenoxy)carbonyl-1,2-oxazole-3-carboxylic acid
CID 117218096
6-(2-methoxyphenoxy)carbonylpyrazine-2-carboxylic acid
CID 117212928
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364
5-(2-methoxyphenoxy)carbonyl-1,3-thiazole-4-carboxylic acid
CID 117214754
(2-methoxyphenyl) 2,2,2-trifluoroacetate
CID 613204
(2-methoxyphenyl) 2-phenylquinoline-4-carboxylate
CID 1128700
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
2-O-(2-methoxyphenyl) 5-O-methyl thiophene-2,5-dicarboxylate
CID 87011686
(2-methoxyphenyl) 1-phenylpyrazole-4-carboxylate
CID 46546914
(4-methoxyphenyl) 5-amino-1,1-dioxo-1,2-thiazole-4-carboxylate
CID 117213447
(2-methoxyphenyl) 2-methylpropanoate
CID 836904
3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
CID 57097256

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid (CID 117218755) is 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid is COc1ccccc1OC(=O)C1=C(C(=O)O)C=NS1(=O)=O.
What is the InChIKey of 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The InChIKey is WIZDRORTGAWTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO7S/c1-19-8-4-2-3-5-9(8)20-12(16)10-7(11(14)15)6-13-21(10,17)18/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.27 g/mol, XLogP of 0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 117218755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).