5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid

C12H9NO5S — CID 117218310

IUPAC5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid
SMILESCOc1ccc(OC(=O)c2cc(C(=O)O)ns2)cc1
InChIInChI=1S/C12H9NO5S/c1-17-7-2-4-8(5-3-7)18-12(16)10-6-9(11(14)15)13-19-10/h2-6H,1H3,(H,14,15)
InChIKeyBCRNIIDNUGANRW-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.07
Rot. Bonds4

About 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid

5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid (PubChem CID 117218310) has the molecular formula C12H9NO5S and a molecular weight of 279.27 g/mol. Its IUPAC name is 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid
PubChem CID117218310
Molecular FormulaC12H9NO5S
Molecular Weight279.27 g/mol
Exact Mass279.02
IUPAC Name5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid
SMILESCOc1ccc(OC(=O)c2cc(C(=O)O)ns2)cc1
InChIInChI=1S/C12H9NO5S/c1-17-7-2-4-8(5-3-7)18-12(16)10-6-9(11(14)15)13-19-10/h2-6H,1H3,(H,14,15)
InChIKeyBCRNIIDNUGANRW-UHFFFAOYSA-N
XLogP2.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.07
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

(4-methoxyphenyl) hydrogen carbonate
CID 19016633
3-(4-methoxyphenoxy)carbonyl-1-propan-2-ylpyrazole-5-carboxylic acid
CID 117215572
(4-methoxyphenyl) 4-amino-1,2-thiazole-5-carboxylate
CID 117218869
5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid
CID 117218325
(4-methoxyphenyl) 4-fluoro-1-benzothiophene-2-carboxylate
CID 29441342
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
(4-methoxyphenyl) 5-thiophen-2-yl-1,2-oxazole-3-carboxylate
CID 17011461
(4-methoxyphenyl) 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 134052740
1-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 10513054
(4-methoxyphenyl) 4-amino-1,3-thiazole-5-carboxylate
CID 117214683
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid (CID 117218310) is 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid is COc1ccc(OC(=O)c2cc(C(=O)O)ns2)cc1.
What is the InChIKey of 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid?
The InChIKey is BCRNIIDNUGANRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S/c1-17-7-2-4-8(5-3-7)18-12(16)10-6-9(11(14)15)13-19-10/h2-6H,1H3,(H,14,15).
What are the key properties of 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid?
5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid has a molecular weight of 279.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenoxy)carbonyl-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 117218310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).