4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid

C11H17N3O3S — CID 54986992

IUPAC4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCNC(=O)CN(CC)Cc1csc(C(=O)O)n1
InChIInChI=1S/C11H17N3O3S/c1-3-12-9(15)6-14(4-2)5-8-7-18-10(13-8)11(16)17/h7H,3-6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyDILXSGHHTOORTK-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.80
Rot. Bonds7

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

4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 54986992) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID54986992
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Name4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCCNC(=O)CN(CC)Cc1csc(C(=O)O)n1
InChIInChI=1S/C11H17N3O3S/c1-3-12-9(15)6-14(4-2)5-8-7-18-10(13-8)11(16)17/h7H,3-6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyDILXSGHHTOORTK-UHFFFAOYSA-N
XLogP0.80
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[ethyl-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 51223958
N-ethyl-2-[ethyl-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 8683972
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methyl-ethylamino]-N-ethylacetamide
CID 8682990
2-[ethyl-[(2-ethyl-1,3-thiazol-4-yl)methyl]amino]acetic acid
CID 61012423
methyl 2-[ethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetate
CID 62013509
4-[[cyclohexyl(ethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 43664567
N-(4-acetamidophenyl)-2-[ethyl-[(2-ethyl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 134039427
4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 54986846
3-[ethyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]propanoic acid
CID 61009223
2-[(2-amino-1,3-thiazol-5-yl)methyl-ethylamino]-N-ethylacetamide;hydrochloride
CID 120897609
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 54986992) is 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is CCNC(=O)CN(CC)Cc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is DILXSGHHTOORTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-12-9(15)6-14(4-2)5-8-7-18-10(13-8)11(16)17/h7H,3-6H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 271.34 g/mol, XLogP of 0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl-[2-(ethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 54986992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).