2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C11H11N3O3S2 — CID 119244829

IUPAC2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCc1cscn1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O3S2/c15-9(2-1-7-4-18-6-13-7)12-3-10-14-8(5-19-10)11(16)17/h4-6H,1-3H2,(H,12,15)(H,16,17)
InChIKeyHPONEVMASSNVTK-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.55
Rot. Bonds6

About 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119244829) has the molecular formula C11H11N3O3S2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119244829
Molecular FormulaC11H11N3O3S2
Molecular Weight297.36 g/mol
Exact Mass297.02
IUPAC Name2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCc1cscn1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H11N3O3S2/c15-9(2-1-7-4-18-6-13-7)12-3-10-14-8(5-19-10)11(16)17/h4-6H,1-3H2,(H,12,15)(H,16,17)
InChIKeyHPONEVMASSNVTK-UHFFFAOYSA-N
XLogP1.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244752
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
4-chloro-N-(1,3-thiazol-4-ylmethyl)butanamide
CID 63831533
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[[(2-cyclopentyloxyacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244819
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119244829) is 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CCc1cscn1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HPONEVMASSNVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3S2/c15-9(2-1-7-4-18-6-13-7)12-3-10-14-8(5-19-10)11(16)17/h4-6H,1-3H2,(H,12,15)(H,16,17).
What are the key properties of 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-thiazol-4-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119244829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).