2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid

C6H5NO3S — CID 82412165

IUPAC2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid
SMILESCc1cnc(C(=O)C(=O)O)s1
InChIInChI=1S/C6H5NO3S/c1-3-2-7-5(11-3)4(8)6(9)10/h2H,1H3,(H,9,10)
InChIKeyIHWQGINXOJUAPR-UHFFFAOYSA-N
MW171.18 g/mol
LogP0.72
Rot. Bonds2

About 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid

2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid (PubChem CID 82412165) has the molecular formula C6H5NO3S and a molecular weight of 171.18 g/mol. Its IUPAC name is 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid
PubChem CID82412165
Molecular FormulaC6H5NO3S
Molecular Weight171.18 g/mol
Exact Mass171.00
IUPAC Name2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid
SMILESCc1cnc(C(=O)C(=O)O)s1
InChIInChI=1S/C6H5NO3S/c1-3-2-7-5(11-3)4(8)6(9)10/h2H,1H3,(H,9,10)
InChIKeyIHWQGINXOJUAPR-UHFFFAOYSA-N
XLogP0.72
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.18
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid (CID 82412165) is 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid is Cc1cnc(C(=O)C(=O)O)s1.
What is the InChIKey of 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
The InChIKey is IHWQGINXOJUAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO3S/c1-3-2-7-5(11-3)4(8)6(9)10/h2H,1H3,(H,9,10).
What are the key properties of 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid?
2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid has a molecular weight of 171.18 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-1,3-thiazol-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 82412165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).