3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid

C9H5ClN2O2S — CID 87097857

IUPAC3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)nc2)ns1
InChIInChI=1S/C9H5ClN2O2S/c10-8-2-1-5(4-11-8)6-3-7(9(13)14)15-12-6/h1-4H,(H,13,14)
InChIKeyMAXUWONDRXFINR-UHFFFAOYSA-N
MW240.67 g/mol
LogP2.56
Rot. Bonds2

About 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid

3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 87097857) has the molecular formula C9H5ClN2O2S and a molecular weight of 240.67 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid
PubChem CID87097857
Molecular FormulaC9H5ClN2O2S
Molecular Weight240.67 g/mol
Exact Mass239.98
IUPAC Name3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)nc2)ns1
InChIInChI=1S/C9H5ClN2O2S/c10-8-2-1-5(4-11-8)6-3-7(9(13)14)15-12-6/h1-4H,(H,13,14)
InChIKeyMAXUWONDRXFINR-UHFFFAOYSA-N
XLogP2.56
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid (CID 87097857) is 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)nc2)ns1.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is MAXUWONDRXFINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S/c10-8-2-1-5(4-11-8)6-3-7(9(13)14)15-12-6/h1-4H,(H,13,14).
What are the key properties of 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid?
3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 240.67 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 87097857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).