5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid

C7H5NO3S — CID 169458870

IUPAC5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=CC=Cc1scnc1C(=O)O
InChIInChI=1S/C7H5NO3S/c9-3-1-2-5-6(7(10)11)8-4-12-5/h1-4H,(H,10,11)
InChIKeyRANARUQDXOYWCD-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.05
Rot. Bonds3

About 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid

5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169458870) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169458870
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid
SMILESO=CC=Cc1scnc1C(=O)O
InChIInChI=1S/C7H5NO3S/c9-3-1-2-5-6(7(10)11)8-4-12-5/h1-4H,(H,10,11)
InChIKeyRANARUQDXOYWCD-UHFFFAOYSA-N
XLogP1.05
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid (CID 169458870) is 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid is O=CC=Cc1scnc1C(=O)O.
What is the InChIKey of 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RANARUQDXOYWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c9-3-1-2-5-6(7(10)11)8-4-12-5/h1-4H,(H,10,11).
What are the key properties of 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid?
5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 183.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxoprop-1-enyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169458870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).