2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid

C6H8N2O2S — CID 58785864

IUPAC2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid
SMILESCNCc1ncc(C(=O)O)s1
InChIInChI=1S/C6H8N2O2S/c1-7-3-5-8-2-4(11-5)6(9)10/h2,7H,3H2,1H3,(H,9,10)
InChIKeyVKYHPZFQLGMNKK-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.56
Rot. Bonds3

About 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid

2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 58785864) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID58785864
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid
SMILESCNCc1ncc(C(=O)O)s1
InChIInChI=1S/C6H8N2O2S/c1-7-3-5-8-2-4(11-5)6(9)10/h2,7H,3H2,1H3,(H,9,10)
InChIKeyVKYHPZFQLGMNKK-UHFFFAOYSA-N
XLogP0.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid (CID 58785864) is 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid is CNCc1ncc(C(=O)O)s1.
What is the InChIKey of 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is VKYHPZFQLGMNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-7-3-5-8-2-4(11-5)6(9)10/h2,7H,3H2,1H3,(H,9,10).
What are the key properties of 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid?
2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 172.21 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 58785864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).