ethyl 3-methyl-1,2-thiazole-5-carboxylate

C7H9NO2S — CID 123594091

IUPACethyl 3-methyl-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1cc(C)ns1
InChIInChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-5(2)8-11-6/h4H,3H2,1-2H3
InChIKeyFNJGEZFVJFEZRX-UHFFFAOYSA-N
MW171.22 g/mol
LogP1.63
Rot. Bonds2

About ethyl 3-methyl-1,2-thiazole-5-carboxylate

ethyl 3-methyl-1,2-thiazole-5-carboxylate (PubChem CID 123594091) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is ethyl 3-methyl-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1,2-thiazole-5-carboxylate
PubChem CID123594091
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Nameethyl 3-methyl-1,2-thiazole-5-carboxylate
SMILESCCOC(=O)c1cc(C)ns1
InChIInChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-5(2)8-11-6/h4H,3H2,1-2H3
InChIKeyFNJGEZFVJFEZRX-UHFFFAOYSA-N
XLogP1.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-Methyl-1,2-thiazole-5-carboxylic acid
CID 274092
Methyl 3-methyl-5-isothiazolecarboxylate
CID 119098318
5-(Methoxycarbonyl)-1,2-thiazole-3-carboxylic acid
CID 117218321
Methyl 3-formyl-1,2-thiazole-5-carboxylate
CID 165990224
Methyl 3-(bromomethyl)-1,2-thiazole-5-carboxylate
CID 165994953
Methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate
CID 166088459
Ethyl 5-cyano-1,2-thiazole-3-carboxylate
CID 12704496
Isopropylammonium 3-methyl-5-isothiazolecarboxylate
CID 19738253
(3-Methyl-1,2-thiazol-5-yl)methyl 3-methyl-1,2-thiazole-5-carboxylate
CID 57879633
Ethyl 3-propan-2-yl-1,2-thiazole-5-carboxylate
CID 58182537
Ethyl 3-(aminomethyl)-1,2-thiazole-5-carboxylate
CID 67395383
3-Methyl-1,2-thiazole-5-carboxylic acid;hydrochloride
CID 67869524

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1,2-thiazole-5-carboxylate?
The IUPAC name of ethyl 3-methyl-1,2-thiazole-5-carboxylate (CID 123594091) is ethyl 3-methyl-1,2-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1,2-thiazole-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-1,2-thiazole-5-carboxylate is CCOC(=O)c1cc(C)ns1.
What is the InChIKey of ethyl 3-methyl-1,2-thiazole-5-carboxylate?
The InChIKey is FNJGEZFVJFEZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-3-10-7(9)6-4-5(2)8-11-6/h4H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-1,2-thiazole-5-carboxylate?
ethyl 3-methyl-1,2-thiazole-5-carboxylate has a molecular weight of 171.22 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 123594091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).