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

C9H13N3O3S — CID 70845902

IUPAC2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)CN(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H13N3O3S/c1-11(2)7(13)4-12(3)9-10-6(5-16-9)8(14)15/h5H,4H2,1-3H3,(H,14,15)
InChIKeyLQDWOQDFYCQQTO-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.37
Rot. Bonds4

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

2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 70845902) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID70845902
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(=O)CN(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C9H13N3O3S/c1-11(2)7(13)4-12(3)9-10-6(5-16-9)8(14)15/h5H,4H2,1-3H3,(H,14,15)
InChIKeyLQDWOQDFYCQQTO-UHFFFAOYSA-N
XLogP0.37
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid (CID 70845902) is 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid is CN(C)C(=O)CN(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LQDWOQDFYCQQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-11(2)7(13)4-12(3)9-10-6(5-16-9)8(14)15/h5H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid?
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 243.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70845902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).