ethyl 1,3-thiazole-4-carboxylate

C6H7NO2S — CID 5003096

IUPACethyl 1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1cscn1
InChIInChI=1S/C6H7NO2S/c1-2-9-6(8)5-3-10-4-7-5/h3-4H,2H2,1H3
InChIKeyXDOKFEJMEJKVGX-UHFFFAOYSA-N
MW157.19 g/mol
LogP1.32
Rot. Bonds2

About ethyl 1,3-thiazole-4-carboxylate

ethyl 1,3-thiazole-4-carboxylate (PubChem CID 5003096) has the molecular formula C6H7NO2S and a molecular weight of 157.19 g/mol. Its IUPAC name is ethyl 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-thiazole-4-carboxylate
PubChem CID5003096
Molecular FormulaC6H7NO2S
Molecular Weight157.19 g/mol
Exact Mass157.02
IUPAC Nameethyl 1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1cscn1
InChIInChI=1S/C6H7NO2S/c1-2-9-6(8)5-3-10-4-7-5/h3-4H,2H2,1H3
InChIKeyXDOKFEJMEJKVGX-UHFFFAOYSA-N
XLogP1.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Thiazolecarboxylic acid
CID 304271
Ethyl 2-methyl-1,3-thiazole-4-carboxylate
CID 293353
Ethyl 2-bromo-1,3-thiazole-4-carboxylate
CID 353965
Methyl 2-bromothiazole-4-carboxylate
CID 2763213
Thiazole-4-carboxylic acid hydrobromide
CID 6603305
4-Thiazolecarboxylic acid, 2-propyl-, ethyl ester
CID 203631
Methyl 1,3-thiazole-4-carboxylate
CID 2773414
Ethyl 2-ethynylthiazole-4-carboxylate
CID 59110523
Ethyl 2-formyl-1,3-thiazole-4-carboxylate
CID 11355896
Methyl 2-formyl-1,3-thiazole-4-carboxylate
CID 15953680
Ethyl 5-chlorothiazole-4-carboxylate
CID 58758599
Ethyl 5-sulfanyl-1,3-thiazole-4-carboxylate
CID 12361222

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 1,3-thiazole-4-carboxylate (CID 5003096) is ethyl 1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 1,3-thiazole-4-carboxylate is CCOC(=O)c1cscn1.
What is the InChIKey of ethyl 1,3-thiazole-4-carboxylate?
The InChIKey is XDOKFEJMEJKVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO2S/c1-2-9-6(8)5-3-10-4-7-5/h3-4H,2H2,1H3.
What are the key properties of ethyl 1,3-thiazole-4-carboxylate?
ethyl 1,3-thiazole-4-carboxylate has a molecular weight of 157.19 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 5003096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).