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

C4H5NO2S — CID 22930385

IUPAC2H-1,3-thiazole-3-carboxylic acid
SMILESO=C(O)N1C=CSC1
InChIInChI=1S/C4H5NO2S/c6-4(7)5-1-2-8-3-5/h1-2H,3H2,(H,6,7)
InChIKeyXOJBMBANCCGKCQ-UHFFFAOYSA-N
MW131.16 g/mol
LogP1.14
Rot. Bonds

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

2H-1,3-thiazole-3-carboxylic acid (PubChem CID 22930385) has the molecular formula C4H5NO2S and a molecular weight of 131.16 g/mol. Its IUPAC name is 2H-1,3-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name2H-1,3-thiazole-3-carboxylic acid
PubChem CID22930385
Molecular FormulaC4H5NO2S
Molecular Weight131.16 g/mol
Exact Mass131.00
IUPAC Name2H-1,3-thiazole-3-carboxylic acid
SMILESO=C(O)N1C=CSC1
InChIInChI=1S/C4H5NO2S/c6-4(7)5-1-2-8-3-5/h1-2H,3H2,(H,6,7)
InChIKeyXOJBMBANCCGKCQ-UHFFFAOYSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-1,3-thiazole-3-carboxylic acid?
The IUPAC name of 2H-1,3-thiazole-3-carboxylic acid (CID 22930385) is 2H-1,3-thiazole-3-carboxylic acid.
What is the SMILES notation for 2H-1,3-thiazole-3-carboxylic acid?
The canonical SMILES for 2H-1,3-thiazole-3-carboxylic acid is O=C(O)N1C=CSC1.
What is the InChIKey of 2H-1,3-thiazole-3-carboxylic acid?
The InChIKey is XOJBMBANCCGKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5NO2S/c6-4(7)5-1-2-8-3-5/h1-2H,3H2,(H,6,7).
What are the key properties of 2H-1,3-thiazole-3-carboxylic acid?
2H-1,3-thiazole-3-carboxylic acid has a molecular weight of 131.16 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3-thiazole-3-carboxylic acid is sourced from PubChem (CID 22930385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).