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

C9H12N2O3S — CID 60868983

IUPAC5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCCC(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-3-4-6(12)10-8-7(9(13)14)5(2)11-15-8/h3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyUIQVRIJEWROAKG-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.89
Rot. Bonds4

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

5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (PubChem CID 60868983) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
PubChem CID60868983
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
SMILESCCCC(=O)Nc1snc(C)c1C(=O)O
InChIInChI=1S/C9H12N2O3S/c1-3-4-6(12)10-8-7(9(13)14)5(2)11-15-8/h3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyUIQVRIJEWROAKG-UHFFFAOYSA-N
XLogP1.89
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-5-aminoisothiazolo-4-carboxylic acid
CID 152440
3-Methyl-5-(methylamino)-1,2-thiazole-4-carboxylic acid
CID 7131140
Ethyl 5-(ethoxycarbonylamino)-3-methylisothiazole-4-carboxylate
CID 843005
5-((2-(Diethylamino)acetyl)amino)-3-methyl-4-isothiazolecarboxylic acid
CID 39079
5-(Cyclopropylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 16768470
Ethyl 5-(cyclobutylcarbonylamino)-3-methylisothiazole-4-carboxylate
CID 6465368
Methyl 5-(ethoxycarbonylamino)-3-methyl-1,2-thiazole-4-carboxylate
CID 13216993
Ethyl 5-acetamido-3-methyl-1,2-thiazole-4-carboxylate
CID 17164247
3-Methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
3-Methyl-5-(3,3,3-trifluoropropanoylamino)-1,2-thiazole-4-carboxylic acid
CID 60871360
3-Methyl-5-(2,2,2-trifluoroacetamido)isothiazole-4-carboxylic acid
CID 61000808
3-Methyl-5-(2,2,2-trifluoroethoxycarbonylamino)-1,2-thiazole-4-carboxylic acid
CID 61170792

Frequently Asked Questions

What is the IUPAC name of 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid (CID 60868983) is 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is CCCC(=O)Nc1snc(C)c1C(=O)O.
What is the InChIKey of 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
The InChIKey is UIQVRIJEWROAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-3-4-6(12)10-8-7(9(13)14)5(2)11-15-8/h3-4H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid?
5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).