3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid

C7H9NO4S — CID 139754111

IUPAC3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid
SMILESCCOC(=O)N1C=CSC1C(=O)O
InChIInChI=1S/C7H9NO4S/c1-2-12-7(11)8-3-4-13-5(8)6(9)10/h3-5H,2H2,1H3,(H,9,10)
InChIKeyAZXPRMJHNYSPPR-UHFFFAOYSA-N
MW203.22 g/mol
LogP1.07
Rot. Bonds2

About 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid

3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid (PubChem CID 139754111) has the molecular formula C7H9NO4S and a molecular weight of 203.22 g/mol. Its IUPAC name is 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid
PubChem CID139754111
Molecular FormulaC7H9NO4S
Molecular Weight203.22 g/mol
Exact Mass203.03
IUPAC Name3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid
SMILESCCOC(=O)N1C=CSC1C(=O)O
InChIInChI=1S/C7H9NO4S/c1-2-12-7(11)8-3-4-13-5(8)6(9)10/h3-5H,2H2,1H3,(H,9,10)
InChIKeyAZXPRMJHNYSPPR-UHFFFAOYSA-N
XLogP1.07
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonyl]-2H-1,3-thiazole-2-carboxylic acid
CID 23440103
Ethyl 2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetate
CID 57081367
methyl 3-formyl-2H-1,3-thiazole-2-carboxylate
CID 57290458
ethyl 2-formyl-2H-1,3-thiazole-3-carboxylate
CID 87646091
Methyl 2-(4-hydroxy-2-oxo-1,3-thiazol-3-yl)acetate
CID 123755401
2-[2-Acetylsulfanylethenyl(formyl)amino]acetic acid
CID 164902055
2-(2-Oxo-1,3-thiazol-3-yl)acetic acid
CID 43667924
Ethyl 2-(2-oxo-1,3-thiazol-3-yl)acetate
CID 63312394
Methyl 2-(2-oxo-1,3-thiazol-3-yl)acetate
CID 63312396

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid (CID 139754111) is 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid is CCOC(=O)N1C=CSC1C(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid?
The InChIKey is AZXPRMJHNYSPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4S/c1-2-12-7(11)8-3-4-13-5(8)6(9)10/h3-5H,2H2,1H3,(H,9,10).
What are the key properties of 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid?
3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid has a molecular weight of 203.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-2H-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 139754111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).