5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid

C13H12N2O4S — CID 142773910

IUPAC5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCC(C)=CC(=O)Nc1onc(-c2cccs2)c1C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-7(2)6-9(16)14-12-10(13(17)18)11(15-19-12)8-4-3-5-20-8/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKeyRAESNYOCXUZYDB-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.01
Rot. Bonds4

About 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid

5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid (PubChem CID 142773910) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid
PubChem CID142773910
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid
SMILESCC(C)=CC(=O)Nc1onc(-c2cccs2)c1C(=O)O
InChIInChI=1S/C13H12N2O4S/c1-7(2)6-9(16)14-12-10(13(17)18)11(15-19-12)8-4-3-5-20-8/h3-6H,1-2H3,(H,14,16)(H,17,18)
InChIKeyRAESNYOCXUZYDB-UHFFFAOYSA-N
XLogP3.01
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxole-5-carbonylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid
CID 142774002
4,6-dimethyl-2-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 62744538
2,4-dimethyl-6-thiophen-2-ylpyrimidine-5-carboxylic acid
CID 82290615
3-thiophen-2-yl-1,2,4-oxadiazole-5-carboxylic acid
CID 28806054
[5-[(1S)-1-hydroxyethyl]-3-thiophen-2-yl-1,2-oxazol-4-yl]-pyrrolidin-1-ylmethanone
CID 124878541
5-amino-N-(4-tert-butylphenyl)-3-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 10154391
N-(4-acetylphenyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 17253069
3-thiophen-2-ylthieno[2,3-e]oxazin-4-one
CID 132919308
N-[2-hydroxy-1-(3-methylthiophen-2-yl)ethyl]-5-methyl-3-thiophen-2-yl-1,2-oxazole-4-carboxamide
CID 138016947
3,5,7-trimethyl-2-thiophen-2-ylquinoline-4-carboxylic acid
CID 63463303
N-(3-acetylphenyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 17253076
7-hydroxy-4-iodo-3-thiophen-2-yl-[1,2]oxazolo[4,5-c]pyridine-6-carboxylic acid
CID 123447302

Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid (CID 142773910) is 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid is CC(C)=CC(=O)Nc1onc(-c2cccs2)c1C(=O)O.
What is the InChIKey of 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid?
The InChIKey is RAESNYOCXUZYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-7(2)6-9(16)14-12-10(13(17)18)11(15-19-12)8-4-3-5-20-8/h3-6H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid?
5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid has a molecular weight of 292.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbut-2-enoylamino)-3-thiophen-2-yl-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 142773910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).