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

C9H13N3O3S — CID 103237562

IUPAC4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(C)C(=O)CNCc1csc(C(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-12(2)7(13)4-10-3-6-5-16-8(11-6)9(14)15/h5,10H,3-4H2,1-2H3,(H,14,15)
InChIKeyZDYNLVDVGFRMEB-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.02
Rot. Bonds5

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

4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 103237562) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
PubChem CID103237562
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid
SMILESCN(C)C(=O)CNCc1csc(C(=O)O)n1
InChIInChI=1S/C9H13N3O3S/c1-12(2)7(13)4-10-3-6-5-16-8(11-6)9(14)15/h5,10H,3-4H2,1-2H3,(H,14,15)
InChIKeyZDYNLVDVGFRMEB-UHFFFAOYSA-N
XLogP0.02
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249352
4-[(hydroxyamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103282713
4-[[(4-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103268504
4-[(2-methylsulfinylethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266185
4-[(2-ethoxypropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103265974
4-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103249706
4-[[(2-hydroxyphenyl)methylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103267195
4-ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
4-[(2-propan-2-yloxyethylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266532
4-[[(3-amino-2,2-dimethyl-3-oxopropyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 106278446
4-[(pent-3-ynylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103266588
4-[(3,3,3-trifluoropropylamino)methyl]-1,3-thiazole-2-carboxylic acid
CID 103250366

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid (CID 103237562) is 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is CN(C)C(=O)CNCc1csc(C(=O)O)n1.
What is the InChIKey of 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ZDYNLVDVGFRMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-12(2)7(13)4-10-3-6-5-16-8(11-6)9(14)15/h5,10H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid?
4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 103237562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).