3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid

C12H9NO7S — CID 117215136

IUPAC3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESCOc1cccc(OC(=O)C2=NS(=O)(=O)C(C(=O)O)=C2)c1
InChIInChI=1S/C12H9NO7S/c1-19-7-3-2-4-8(5-7)20-12(16)9-6-10(11(14)15)21(17,18)13-9/h2-6H,1H3,(H,14,15)
InChIKeyBTZYOZLPEQQRDT-UHFFFAOYSA-N
MW311.27 g/mol
LogP0.35
Rot. Bonds4

About 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid

3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid (PubChem CID 117215136) has the molecular formula C12H9NO7S and a molecular weight of 311.27 g/mol. Its IUPAC name is 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
PubChem CID117215136
Molecular FormulaC12H9NO7S
Molecular Weight311.27 g/mol
Exact Mass311.01
IUPAC Name3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid
SMILESCOc1cccc(OC(=O)C2=NS(=O)(=O)C(C(=O)O)=C2)c1
InChIInChI=1S/C12H9NO7S/c1-19-7-3-2-4-8(5-7)20-12(16)9-6-10(11(14)15)21(17,18)13-9/h2-6H,1H3,(H,14,15)
InChIKeyBTZYOZLPEQQRDT-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-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-3-carboxylic acid
CID 117218200
5-(3-hydroxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-3-carboxylic acid
CID 117218199
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
CID 54396974
ethane;(3-methoxyphenyl) methyl carbonate
CID 91439212
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
phenyl 3-amino-1,1-dioxo-1,2-thiazole-5-carboxylate
CID 117218179
4-[(3-methoxyphenoxy)methyl]-1,1-dioxo-1,2-thiazole-5-carboxylic acid
CID 117216367
(3-methoxyphenyl) 5-amino-1H-pyrazole-4-carboxylate
CID 117213662
tris(1,3-dimethoxybenzene);phosphane
CID 160853878
azane;1,3-dimethoxybenzene
CID 70210283

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid (CID 117215136) is 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid is COc1cccc(OC(=O)C2=NS(=O)(=O)C(C(=O)O)=C2)c1.
What is the InChIKey of 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
The InChIKey is BTZYOZLPEQQRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO7S/c1-19-7-3-2-4-8(5-7)20-12(16)9-6-10(11(14)15)21(17,18)13-9/h2-6H,1H3,(H,14,15).
What are the key properties of 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid?
3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-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 3-(3-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).