2-cyano-1,3-thiazole-5-carboxylic acid

C5H2N2O2S — CID 53399539

IUPAC2-cyano-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)s1
InChIInChI=1S/C5H2N2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2H,(H,8,9)
InChIKeyHXESXQPYEOMMBC-UHFFFAOYSA-N
MW154.15 g/mol
LogP0.71
Rot. Bonds1

About 2-cyano-1,3-thiazole-5-carboxylic acid

2-cyano-1,3-thiazole-5-carboxylic acid (PubChem CID 53399539) has the molecular formula C5H2N2O2S and a molecular weight of 154.15 g/mol. Its IUPAC name is 2-cyano-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-cyano-1,3-thiazole-5-carboxylic acid
PubChem CID53399539
Molecular FormulaC5H2N2O2S
Molecular Weight154.15 g/mol
Exact Mass153.98
IUPAC Name2-cyano-1,3-thiazole-5-carboxylic acid
SMILESN#Cc1ncc(C(=O)O)s1
InChIInChI=1S/C5H2N2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2H,(H,8,9)
InChIKeyHXESXQPYEOMMBC-UHFFFAOYSA-N
XLogP0.71
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.15
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-cyano-1,3-thiazole-5-carboxylic acid (CID 53399539) is 2-cyano-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-cyano-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-cyano-1,3-thiazole-5-carboxylic acid is N#Cc1ncc(C(=O)O)s1.
What is the InChIKey of 2-cyano-1,3-thiazole-5-carboxylic acid?
The InChIKey is HXESXQPYEOMMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H2N2O2S/c6-1-4-7-2-3(10-4)5(8)9/h2H,(H,8,9).
What are the key properties of 2-cyano-1,3-thiazole-5-carboxylic acid?
2-cyano-1,3-thiazole-5-carboxylic acid has a molecular weight of 154.15 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 53399539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).