2-formyl-1,3-thiazole-4-carboxylic acid

C5H3NO3S — CID 45083946

IUPAC2-formyl-1,3-thiazole-4-carboxylic acid
SMILESO=Cc1nc(C(=O)O)cs1
InChIInChI=1S/C5H3NO3S/c7-1-4-6-3(2-10-4)5(8)9/h1-2H,(H,8,9)
InChIKeyDWYUJPDNWBOFEI-UHFFFAOYSA-N
MW157.15 g/mol
LogP0.65
Rot. Bonds2

About 2-formyl-1,3-thiazole-4-carboxylic acid

2-formyl-1,3-thiazole-4-carboxylic acid (PubChem CID 45083946) has the molecular formula C5H3NO3S and a molecular weight of 157.15 g/mol. Its IUPAC name is 2-formyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-formyl-1,3-thiazole-4-carboxylic acid
PubChem CID45083946
Molecular FormulaC5H3NO3S
Molecular Weight157.15 g/mol
Exact Mass156.98
IUPAC Name2-formyl-1,3-thiazole-4-carboxylic acid
SMILESO=Cc1nc(C(=O)O)cs1
InChIInChI=1S/C5H3NO3S/c7-1-4-6-3(2-10-4)5(8)9/h1-2H,(H,8,9)
InChIKeyDWYUJPDNWBOFEI-UHFFFAOYSA-N
XLogP0.65
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.15
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-formyl-1,3-thiazole-4-carboxylic acid (CID 45083946) is 2-formyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-formyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-formyl-1,3-thiazole-4-carboxylic acid is O=Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-formyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is DWYUJPDNWBOFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO3S/c7-1-4-6-3(2-10-4)5(8)9/h1-2H,(H,8,9).
What are the key properties of 2-formyl-1,3-thiazole-4-carboxylic acid?
2-formyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 157.15 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 45083946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).