1,3-thiazole-1,3-dicarboxylic acid

C5H5NO4S — CID 87099480

IUPAC1,3-thiazole-1,3-dicarboxylic acid
SMILESO=C(O)N1C=CS(C(=O)O)=C1
InChIInChI=1S/C5H5NO4S/c7-4(8)6-1-2-11(3-6)5(9)10/h1-3H,(H,7,8)(H,9,10)
InChIKeyBZFHAUOSGASVGS-UHFFFAOYSA-N
MW175.16 g/mol
LogP1.16
Rot. Bonds

About 1,3-thiazole-1,3-dicarboxylic acid

1,3-thiazole-1,3-dicarboxylic acid (PubChem CID 87099480) has the molecular formula C5H5NO4S and a molecular weight of 175.16 g/mol. Its IUPAC name is 1,3-thiazole-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,3-thiazole-1,3-dicarboxylic acid
PubChem CID87099480
Molecular FormulaC5H5NO4S
Molecular Weight175.16 g/mol
Exact Mass174.99
IUPAC Name1,3-thiazole-1,3-dicarboxylic acid
SMILESO=C(O)N1C=CS(C(=O)O)=C1
InChIInChI=1S/C5H5NO4S/c7-4(8)6-1-2-11(3-6)5(9)10/h1-3H,(H,7,8)(H,9,10)
InChIKeyBZFHAUOSGASVGS-UHFFFAOYSA-N
XLogP1.16
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazole-1,3-dicarboxylic acid?
The IUPAC name of 1,3-thiazole-1,3-dicarboxylic acid (CID 87099480) is 1,3-thiazole-1,3-dicarboxylic acid.
What is the SMILES notation for 1,3-thiazole-1,3-dicarboxylic acid?
The canonical SMILES for 1,3-thiazole-1,3-dicarboxylic acid is O=C(O)N1C=CS(C(=O)O)=C1.
What is the InChIKey of 1,3-thiazole-1,3-dicarboxylic acid?
The InChIKey is BZFHAUOSGASVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO4S/c7-4(8)6-1-2-11(3-6)5(9)10/h1-3H,(H,7,8)(H,9,10).
What are the key properties of 1,3-thiazole-1,3-dicarboxylic acid?
1,3-thiazole-1,3-dicarboxylic acid has a molecular weight of 175.16 g/mol, XLogP of 1.16, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazole-1,3-dicarboxylic acid is sourced from PubChem (CID 87099480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).