2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid

C9H8N2O3S — CID 127020702

IUPAC2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC#CC(=O)N(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H8N2O3S/c1-3-4-7(12)11(2)9-10-6(5-15-9)8(13)14/h5H,1-2H3,(H,13,14)
InChIKeyACVYXOALMDKFNB-UHFFFAOYSA-N
MW224.24 g/mol
LogP0.83
Rot. Bonds2

About 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid

2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 127020702) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID127020702
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCC#CC(=O)N(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H8N2O3S/c1-3-4-7(12)11(2)9-10-6(5-15-9)8(13)14/h5H,1-2H3,(H,13,14)
InChIKeyACVYXOALMDKFNB-UHFFFAOYSA-N
XLogP0.83
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl-[(2-methylpropan-2-yl)oxy]amino]-1,3-thiazole-4-carboxylic acid
CID 165351685
2-(4-cyano-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568771
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 70845902
2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568925
2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568901
2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569265
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568911
2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569084
2-[methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 90292024
2-[2-methoxyethyl(3-methoxypropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568985
2-[methyl(2-pyridin-4-ylethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568996
2-[furan-3-ylmethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568217

Frequently Asked Questions

What is the IUPAC name of 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid (CID 127020702) is 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid is CC#CC(=O)N(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ACVYXOALMDKFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-3-4-7(12)11(2)9-10-6(5-15-9)8(13)14/h5H,1-2H3,(H,13,14).
What are the key properties of 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 224.24 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 127020702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).