5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

C9H8N2O3S — CID 107986520

IUPAC5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCC#CC(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C9H8N2O3S/c1-3-4-6(12)10-8-7(9(13)14)5(2)11-15-8/h1-2H3,(H,10,12)(H,13,14)
InChIKeyQPMQXHITDDXXTK-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.11
Rot. Bonds2

About 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid

5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 107986520) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID107986520
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCC#CC(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C9H8N2O3S/c1-3-4-6(12)10-8-7(9(13)14)5(2)11-15-8/h1-2H3,(H,10,12)(H,13,14)
InChIKeyQPMQXHITDDXXTK-UHFFFAOYSA-N
XLogP1.11
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 107986520) is 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is CC#CC(=O)Nc1snc(C)c1C(=O)O.
What is the InChIKey of 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is QPMQXHITDDXXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-3-4-6(12)10-8-7(9(13)14)5(2)11-15-8/h1-2H3,(H,10,12)(H,13,14).
What are the key properties of 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-2-ynoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 107986520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).