5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid

C7H5NO4S — CID 169460350

IUPAC5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C=Cc1scnc1C(=O)O
InChIInChI=1S/C7H5NO4S/c9-5(10)2-1-4-6(7(11)12)8-3-13-4/h1-3H,(H,9,10)(H,11,12)
InChIKeyBGQMOIAHTXWBIB-UHFFFAOYSA-N
MW199.19 g/mol
LogP0.94
Rot. Bonds3

About 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid

5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 169460350) has the molecular formula C7H5NO4S and a molecular weight of 199.19 g/mol. Its IUPAC name is 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid
PubChem CID169460350
Molecular FormulaC7H5NO4S
Molecular Weight199.19 g/mol
Exact Mass198.99
IUPAC Name5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C=Cc1scnc1C(=O)O
InChIInChI=1S/C7H5NO4S/c9-5(10)2-1-4-6(7(11)12)8-3-13-4/h1-3H,(H,9,10)(H,11,12)
InChIKeyBGQMOIAHTXWBIB-UHFFFAOYSA-N
XLogP0.94
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.19
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid (CID 169460350) is 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid is O=C(O)C=Cc1scnc1C(=O)O.
What is the InChIKey of 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is BGQMOIAHTXWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4S/c9-5(10)2-1-4-6(7(11)12)8-3-13-4/h1-3H,(H,9,10)(H,11,12).
What are the key properties of 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid?
5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 199.19 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethenyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 169460350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).