4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid

C7H7NO5S — CID 153379173

IUPAC4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOC(C(=O)O)c1csc(C(=O)O)n1
InChIInChI=1S/C7H7NO5S/c1-13-4(6(9)10)3-2-14-5(8-3)7(11)12/h2,4H,1H3,(H,9,10)(H,11,12)
InChIKeyAGOBHDXVFWZMQD-UHFFFAOYSA-N
MW217.20 g/mol
LogP0.61
Rot. Bonds4

About 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid

4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 153379173) has the molecular formula C7H7NO5S and a molecular weight of 217.20 g/mol. Its IUPAC name is 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID153379173
Molecular FormulaC7H7NO5S
Molecular Weight217.20 g/mol
Exact Mass217.00
IUPAC Name4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid
SMILESCOC(C(=O)O)c1csc(C(=O)O)n1
InChIInChI=1S/C7H7NO5S/c1-13-4(6(9)10)3-2-14-5(8-3)7(11)12/h2,4H,1H3,(H,9,10)(H,11,12)
InChIKeyAGOBHDXVFWZMQD-UHFFFAOYSA-N
XLogP0.61
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid (CID 153379173) is 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid is COC(C(=O)O)c1csc(C(=O)O)n1.
What is the InChIKey of 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is AGOBHDXVFWZMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5S/c1-13-4(6(9)10)3-2-14-5(8-3)7(11)12/h2,4H,1H3,(H,9,10)(H,11,12).
What are the key properties of 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid?
4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 217.20 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[carboxy(methoxy)methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 153379173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).