methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate

C6H8N2O2S — CID 131543221

IUPACmethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1cc(CN)ns1
InChIInChI=1S/C6H8N2O2S/c1-10-6(9)5-2-4(3-7)8-11-5/h2H,3,7H2,1H3
InChIKeyMSCQGQGPMAFCSF-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.39
Rot. Bonds2

About methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate

methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate (PubChem CID 131543221) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
PubChem CID131543221
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Namemethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1cc(CN)ns1
InChIInChI=1S/C6H8N2O2S/c1-10-6(9)5-2-4(3-7)8-11-5/h2H,3,7H2,1H3
InChIKeyMSCQGQGPMAFCSF-UHFFFAOYSA-N
XLogP0.39
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 3-methyl-5-isothiazolecarboxylate
CID 119098318
Methyl 3-(bromomethyl)-1,2-thiazole-5-carboxylate
CID 165994953
Methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate
CID 166088459
Isopropylammonium 3-methyl-5-isothiazolecarboxylate
CID 19738253
Ethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
CID 67395383
Methyl 3-(1-amino-1-methyl-ethyl)isothiazole-5-carboxylate
CID 68386570
Ethyl 3-methyl-1,2-thiazole-5-carboxylate
CID 123594091
Propyl 3-methyl-1,2-thiazole-5-carboxylate
CID 135122962
3-Methyl-1,2-thiazole-5-carboxylate;triethylazanium
CID 139604222
CID 153568378
CID 153568378
3-Methyl-1,2-thiazole-5-carboxylic acid;propan-2-amine
CID 173358481
3-(Aminomethyl)-1,2-thiazole-5-carboxylic acid
CID 83480080

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate (CID 131543221) is methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate is COC(=O)c1cc(CN)ns1.
What is the InChIKey of methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate?
The InChIKey is MSCQGQGPMAFCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-10-6(9)5-2-4(3-7)8-11-5/h2H,3,7H2,1H3.
What are the key properties of methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate?
methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate has a molecular weight of 172.21 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 131543221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).