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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Related Compounds

5-methyl-2-(propanoylamino)-1,3-thiazole-4-carboxylic acid
CID 117097221
5-(diethylaminomethyl)-2-propyl-1,3-thiazole-4-carboxylic acid
CID 82069110
N-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]propanamide
CID 71392216
5-[[bis(2-methoxyethyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 82069049
2-[2-(propanoylamino)-5-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]acetic acid
CID 82068919
2-[5-(piperidin-1-ylmethyl)-2-(propanoylamino)-1,3-thiazol-4-yl]acetic acid
CID 93216273
5-[[bis(prop-2-enyl)amino]methyl]-2-ethyl-1,3-thiazole-4-carboxylic acid
CID 82069098
N-[5-[2-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2039486
2-(diethylamino)-N-[2-[[2-(diethylamino)acetyl]amino]-[1,3]thiazolo[4,5-g][1,3]benzothiazol-7-yl]acetamide
CID 15754636
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)propanamide
CID 19183925
5-[[ethyl(2-hydroxyethyl)amino]methyl]-1,2-oxazole-3-carboxylic acid
CID 61397882
N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide;molecular hydrogen
CID 162747394

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).