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

C10H15N3O3S — CID 66379938

IUPAC2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNCCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H15N3O3S/c1-2-11-4-3-8(14)12-5-9-13-7(6-17-9)10(15)16/h6,11H,2-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyHOXZYCSSNSBSHF-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.46
Rot. Bonds7

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

2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379938) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379938
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNCCC(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H15N3O3S/c1-2-11-4-3-8(14)12-5-9-13-7(6-17-9)10(15)16/h6,11H,2-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyHOXZYCSSNSBSHF-UHFFFAOYSA-N
XLogP0.46
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(3-methylsulfonylpropanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381246
2-[(4,4,4-trifluorobutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379100
2-[[(2-acetamidoacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380091
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[[3-(4-methylphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380847
2-[[4-(4-ethoxyphenoxy)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245291
2-[[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527040
2-[[3-(3-methyl-1,2,4-oxadiazol-5-yl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66378711
2-[[3-(4-ethoxyphenyl)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244752
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66379938) is 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CCNCCC(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HOXZYCSSNSBSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-11-4-3-8(14)12-5-9-13-7(6-17-9)10(15)16/h6,11H,2-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).