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

C11H17N3O3S — CID 66379246

IUPAC2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNCCC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-12-5-4-9(15)13-7(2)10-14-8(6-18-10)11(16)17/h6-7,12H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyHJWDEXQTESXWGR-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.02
Rot. Bonds7

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

2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379246) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379246
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCNCCC(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C11H17N3O3S/c1-3-12-5-4-9(15)13-7(2)10-14-8(6-18-10)11(16)17/h6-7,12H,3-5H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyHJWDEXQTESXWGR-UHFFFAOYSA-N
XLogP1.02
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.02
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-[1-[3-(cyclopropylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379233
2-[1-[(2-ethoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379813
2-[1-(3-pyrazol-1-ylpropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380788
2-[1-[(2-propoxyacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114018222
2-[[3-(ethylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379938
2-[1-[3-(2,2,2-trifluoroethoxy)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372493
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
2-[1-(methylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 105442108
2-[1-[3-(triazol-1-yl)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380996
2-[1-(3-ethoxypropylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372944
2-[1-(hexan-2-ylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372431
2-[1-(2-cyclopropylethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66372441

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66379246) is 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is CCNCCC(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HJWDEXQTESXWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-12-5-4-9(15)13-7(2)10-14-8(6-18-10)11(16)17/h6-7,12H,3-5H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).