5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid

C7H10N2O4S — CID 117217573

IUPAC5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCCNCC1=C(C(=O)O)C=NS1(=O)=O
InChIInChI=1S/C7H10N2O4S/c1-2-8-4-6-5(7(10)11)3-9-14(6,12)13/h3,8H,2,4H2,1H3,(H,10,11)
InChIKeyZEXWJMAHMSDTHZ-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.65
Rot. Bonds4

About 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid

5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid (PubChem CID 117217573) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid
PubChem CID117217573
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid
SMILESCCNCC1=C(C(=O)O)C=NS1(=O)=O
InChIInChI=1S/C7H10N2O4S/c1-2-8-4-6-5(7(10)11)3-9-14(6,12)13/h3,8H,2,4H2,1H3,(H,10,11)
InChIKeyZEXWJMAHMSDTHZ-UHFFFAOYSA-N
XLogP-0.65
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4-methylpiperazin-1-yl)methyl]-1,1-dioxo-1,2-thiazole-4-carboxylic acid
CID 117217516
5-methylsulfonylcarbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
CID 117218741
2-(ethylaminomethyl)pyrimidine-5-carboxylic acid
CID 84657807
5-(ethylaminomethyl)pyrazine-2-carboxylic acid
CID 105439294
5-(2-methoxyphenoxy)carbonyl-1,1-dioxo-1,2-thiazole-4-carboxylic acid
CID 117218755
N-[[6-(ethylaminomethyl)-1,2,4,5-tetrazin-3-yl]methyl]ethanamine
CID 71476444
4-(ethylaminomethyl)-1,3-thiazole-5-carboxylic acid
CID 117214400
2-(ethylaminomethyl)-1-methylimidazole-4-carboxylic acid
CID 117187445
N-ethylethanamine;4-methylbenzoic acid;hydrochloride
CID 70353641
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-(ethylaminomethyl)-1-propan-2-ylpyrazole-4-carboxylic acid
CID 117218029
N-[(5-methylpyrimidin-2-yl)methyl]ethanamine
CID 63321145

Frequently Asked Questions

What is the IUPAC name of 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid (CID 117217573) is 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid is CCNCC1=C(C(=O)O)C=NS1(=O)=O.
What is the InChIKey of 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
The InChIKey is ZEXWJMAHMSDTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-2-8-4-6-5(7(10)11)3-9-14(6,12)13/h3,8H,2,4H2,1H3,(H,10,11).
What are the key properties of 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid?
5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid has a molecular weight of 218.23 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethylaminomethyl)-1,1-dioxo-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 117217573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).