1-methyl-2H-1,2-thiazole-4-carboxylic acid

C5H7NO2S — CID 88768012

IUPAC1-methyl-2H-1,2-thiazole-4-carboxylic acid
SMILESCS1=CC(C(=O)O)=CN1
InChIInChI=1S/C5H7NO2S/c1-9-3-4(2-6-9)5(7)8/h2-3,6H,1H3,(H,7,8)
InChIKeyOTWAVNNEYQJZBQ-UHFFFAOYSA-N
MW145.18 g/mol
LogP0.17
Rot. Bonds1

About 1-methyl-2H-1,2-thiazole-4-carboxylic acid

1-methyl-2H-1,2-thiazole-4-carboxylic acid (PubChem CID 88768012) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 1-methyl-2H-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2H-1,2-thiazole-4-carboxylic acid
PubChem CID88768012
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name1-methyl-2H-1,2-thiazole-4-carboxylic acid
SMILESCS1=CC(C(=O)O)=CN1
InChIInChI=1S/C5H7NO2S/c1-9-3-4(2-6-9)5(7)8/h2-3,6H,1H3,(H,7,8)
InChIKeyOTWAVNNEYQJZBQ-UHFFFAOYSA-N
XLogP0.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2H-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 1-methyl-2H-1,2-thiazole-4-carboxylic acid (CID 88768012) is 1-methyl-2H-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-2H-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-2H-1,2-thiazole-4-carboxylic acid is CS1=CC(C(=O)O)=CN1.
What is the InChIKey of 1-methyl-2H-1,2-thiazole-4-carboxylic acid?
The InChIKey is OTWAVNNEYQJZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-9-3-4(2-6-9)5(7)8/h2-3,6H,1H3,(H,7,8).
What are the key properties of 1-methyl-2H-1,2-thiazole-4-carboxylic acid?
1-methyl-2H-1,2-thiazole-4-carboxylic acid has a molecular weight of 145.18 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2H-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 88768012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).