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

C6H8N2O2S — CID 117215829

IUPAC3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid
SMILESCNCc1cc(C(=O)O)sn1
InChIInChI=1S/C6H8N2O2S/c1-7-3-4-2-5(6(9)10)11-8-4/h2,7H,3H2,1H3,(H,9,10)
InChIKeySZCSZMJKRINERD-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.56
Rot. Bonds3

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

3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 117215829) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid
PubChem CID117215829
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid
SMILESCNCc1cc(C(=O)O)sn1
InChIInChI=1S/C6H8N2O2S/c1-7-3-4-2-5(6(9)10)11-8-4/h2,7H,3H2,1H3,(H,9,10)
InChIKeySZCSZMJKRINERD-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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Related Compounds

Ethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
CID 67395383
3-Carbamoyl-1,2-thiazole-5-carboxylic acid
CID 117215211
Methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
CID 131543221
3-Methyl-1,2-thiazole-5-carboxylate;triethylazanium
CID 139604222
3-Methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
CID 173358481
3-(Aminomethyl)-1,2-thiazole-5-carboxylic acid
CID 83480080
3-(Cyclopropylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215208
3-(Cyclobutylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215209
3-(Cyclopentylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215210
3-(Methylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215212
3-(Dimethylcarbamoyl)-1,2-thiazole-5-carboxylic acid
CID 117215213
3-(Pyrrolidine-1-carbonyl)-1,2-thiazole-5-carboxylic acid
CID 117215214

Frequently Asked Questions

What is the IUPAC name of 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid (CID 117215829) is 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid is CNCc1cc(C(=O)O)sn1.
What is the InChIKey of 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is SZCSZMJKRINERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-7-3-4-2-5(6(9)10)11-8-4/h2,7H,3H2,1H3,(H,9,10).
What are the key properties of 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid?
3-(methylaminomethyl)-1,2-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 3-(methylaminomethyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 117215829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).