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

C5H6N2O2S — CID 83480080

IUPAC3-(aminomethyl)-1,2-thiazole-5-carboxylic acid
SMILESNCc1cc(C(=O)O)sn1
InChIInChI=1S/C5H6N2O2S/c6-2-3-1-4(5(8)9)10-7-3/h1H,2,6H2,(H,8,9)
InChIKeyXMEKTNVQSGJZCR-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.30
Rot. Bonds2

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

3-(aminomethyl)-1,2-thiazole-5-carboxylic acid (PubChem CID 83480080) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-1,2-thiazole-5-carboxylic acid
PubChem CID83480080
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name3-(aminomethyl)-1,2-thiazole-5-carboxylic acid
SMILESNCc1cc(C(=O)O)sn1
InChIInChI=1S/C5H6N2O2S/c6-2-3-1-4(5(8)9)10-7-3/h1H,2,6H2,(H,8,9)
InChIKeyXMEKTNVQSGJZCR-UHFFFAOYSA-N
XLogP0.30
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(methoxymethyl)-1,2-thiazole-5-carboxylic acid
CID 82372956
3-(piperazin-1-ylmethyl)-1,2-thiazole-5-carboxylic acid
CID 117215834
sodium;3-chloro-1,2-thiazole-5-carboxylic acid;hydride
CID 174957942
3-sulfanylcarbonyl-1,2-thiazole-5-carboxylic acid
CID 117215251
3-(diethylamino)-1,2-thiazole-5-carboxylic acid
CID 96620205
5-ethoxycarbonyl-1,2-thiazole-3-carboxylic acid
CID 117218324
3-(6-chloro-3-pyridinyl)-1,2-thiazole-5-carboxylic acid
CID 87097857
5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid
CID 117218325
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
3-[(1-carbamoylcyclopentyl)carbamoyl]-1,2-thiazole-5-carboxylic acid
CID 166334401
5-(aminomethyl)pyrimidine-2-carboxylic acid
CID 45082082
thiophene-2,5-dicarboxylic acid;dihydrochloride
CID 68502106

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid (CID 83480080) is 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid is NCc1cc(C(=O)O)sn1.
What is the InChIKey of 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid?
The InChIKey is XMEKTNVQSGJZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c6-2-3-1-4(5(8)9)10-7-3/h1H,2,6H2,(H,8,9).
What are the key properties of 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid?
3-(aminomethyl)-1,2-thiazole-5-carboxylic acid has a molecular weight of 158.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 83480080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).