5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid

C12H19N3O4S — CID 82068924

IUPAC5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(=O)Nc1nc(C(=O)O)c(CN(CC)CCO)s1
InChIInChI=1S/C12H19N3O4S/c1-3-9(17)13-12-14-10(11(18)19)8(20-12)7-15(4-2)5-6-16/h16H,3-7H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKeyRSQRNFMEIYJIQI-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.00
Rot. Bonds8

About 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid

5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid (PubChem CID 82068924) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
PubChem CID82068924
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
SMILESCCC(=O)Nc1nc(C(=O)O)c(CN(CC)CCO)s1
InChIInChI=1S/C12H19N3O4S/c1-3-9(17)13-12-14-10(11(18)19)8(20-12)7-15(4-2)5-6-16/h16H,3-7H2,1-2H3,(H,18,19)(H,13,14,17)
InChIKeyRSQRNFMEIYJIQI-UHFFFAOYSA-N
XLogP1.00
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid (CID 82068924) is 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid is CCC(=O)Nc1nc(C(=O)O)c(CN(CC)CCO)s1.
What is the InChIKey of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid?
The InChIKey is RSQRNFMEIYJIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-9(17)13-12-14-10(11(18)19)8(20-12)7-15(4-2)5-6-16/h16H,3-7H2,1-2H3,(H,18,19)(H,13,14,17).
What are the key properties of 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid?
5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid has a molecular weight of 301.37 g/mol, XLogP of 1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[ethyl(2-hydroxyethyl)amino]methyl]-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 82068924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).