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

C5H4N2O2S — CID 155296467

IUPAC2-cyano-2H-1,3-thiazole-3-carboxylic acid
SMILESN#CC1SC=CN1C(=O)O
InChIInChI=1S/C5H4N2O2S/c6-3-4-7(5(8)9)1-2-10-4/h1-2,4H,(H,8,9)
InChIKeyFCGYMXLYLBXHEJ-UHFFFAOYSA-N
MW156.17 g/mol
LogP1.03
Rot. Bonds

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

2-cyano-2H-1,3-thiazole-3-carboxylic acid (PubChem CID 155296467) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is 2-cyano-2H-1,3-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name2-cyano-2H-1,3-thiazole-3-carboxylic acid
PubChem CID155296467
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Name2-cyano-2H-1,3-thiazole-3-carboxylic acid
SMILESN#CC1SC=CN1C(=O)O
InChIInChI=1S/C5H4N2O2S/c6-3-4-7(5(8)9)1-2-10-4/h1-2,4H,(H,8,9)
InChIKeyFCGYMXLYLBXHEJ-UHFFFAOYSA-N
XLogP1.03
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-2H-1,3-thiazole-3-carboxylic acid?
The IUPAC name of 2-cyano-2H-1,3-thiazole-3-carboxylic acid (CID 155296467) is 2-cyano-2H-1,3-thiazole-3-carboxylic acid.
What is the SMILES notation for 2-cyano-2H-1,3-thiazole-3-carboxylic acid?
The canonical SMILES for 2-cyano-2H-1,3-thiazole-3-carboxylic acid is N#CC1SC=CN1C(=O)O.
What is the InChIKey of 2-cyano-2H-1,3-thiazole-3-carboxylic acid?
The InChIKey is FCGYMXLYLBXHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c6-3-4-7(5(8)9)1-2-10-4/h1-2,4H,(H,8,9).
What are the key properties of 2-cyano-2H-1,3-thiazole-3-carboxylic acid?
2-cyano-2H-1,3-thiazole-3-carboxylic acid has a molecular weight of 156.17 g/mol, XLogP of 1.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2H-1,3-thiazole-3-carboxylic acid is sourced from PubChem (CID 155296467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).