2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid

C9H12N2O3S — CID 82154993

IUPAC2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCNC(=O)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-2-3-10-7(12)4-8-11-6(5-15-8)9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyRPABUUPEIKGOJB-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.91
Rot. Bonds5

About 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 82154993) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID82154993
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCCNC(=O)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N2O3S/c1-2-3-10-7(12)4-8-11-6(5-15-8)9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyRPABUUPEIKGOJB-UHFFFAOYSA-N
XLogP0.91
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[2-oxo-2-(propylamino)ethyl]carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696716
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-(propylsulfamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 114806546
N-butyl-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 110484403
2-[2-(aminomethyl)-1,3-thiazol-4-yl]-N-propylacetamide
CID 94256775
2-[2-(propylsulfonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374878
2-[2-(cyclopentylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylic acid
CID 82154985
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid (CID 82154993) is 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid is CCCNC(=O)Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is RPABUUPEIKGOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-2-3-10-7(12)4-8-11-6(5-15-8)9(13)14/h5H,2-4H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 228.27 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82154993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).