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

C4H2N2O4S — CID 22019223

IUPAC5-nitro-1,2-thiazole-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])sn1
InChIInChI=1S/C4H2N2O4S/c7-4(8)2-1-3(6(9)10)11-5-2/h1H,(H,7,8)
InChIKeyVYNSNKZEWKFVJN-UHFFFAOYSA-N
MW174.14 g/mol
LogP0.75
Rot. Bonds2

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

5-nitro-1,2-thiazole-3-carboxylic acid (PubChem CID 22019223) has the molecular formula C4H2N2O4S and a molecular weight of 174.14 g/mol. Its IUPAC name is 5-nitro-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1,2-thiazole-3-carboxylic acid
PubChem CID22019223
Molecular FormulaC4H2N2O4S
Molecular Weight174.14 g/mol
Exact Mass173.97
IUPAC Name5-nitro-1,2-thiazole-3-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])sn1
InChIInChI=1S/C4H2N2O4S/c7-4(8)2-1-3(6(9)10)11-5-2/h1H,(H,7,8)
InChIKeyVYNSNKZEWKFVJN-UHFFFAOYSA-N
XLogP0.75
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 5-nitro-1,2-thiazole-3-carboxylic acid (CID 22019223) is 5-nitro-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-nitro-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 5-nitro-1,2-thiazole-3-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])sn1.
What is the InChIKey of 5-nitro-1,2-thiazole-3-carboxylic acid?
The InChIKey is VYNSNKZEWKFVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N2O4S/c7-4(8)2-1-3(6(9)10)11-5-2/h1H,(H,7,8).
What are the key properties of 5-nitro-1,2-thiazole-3-carboxylic acid?
5-nitro-1,2-thiazole-3-carboxylic acid has a molecular weight of 174.14 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 22019223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).