ethyl 2H-1,3-thiazole-3-carboxylate

C6H9NO2S — CID 70119022

IUPACethyl 2H-1,3-thiazole-3-carboxylate
SMILESCCOC(=O)N1C=CSC1
InChIInChI=1S/C6H9NO2S/c1-2-9-6(8)7-3-4-10-5-7/h3-4H,2,5H2,1H3
InChIKeyVKHOLDVWTIPRLS-UHFFFAOYSA-N
MW159.21 g/mol
LogP1.62
Rot. Bonds1

About ethyl 2H-1,3-thiazole-3-carboxylate

ethyl 2H-1,3-thiazole-3-carboxylate (PubChem CID 70119022) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is ethyl 2H-1,3-thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2H-1,3-thiazole-3-carboxylate
PubChem CID70119022
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Nameethyl 2H-1,3-thiazole-3-carboxylate
SMILESCCOC(=O)N1C=CSC1
InChIInChI=1S/C6H9NO2S/c1-2-9-6(8)7-3-4-10-5-7/h3-4H,2,5H2,1H3
InChIKeyVKHOLDVWTIPRLS-UHFFFAOYSA-N
XLogP1.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2H-1,3-thiazole-3-carboxylate?
The IUPAC name of ethyl 2H-1,3-thiazole-3-carboxylate (CID 70119022) is ethyl 2H-1,3-thiazole-3-carboxylate.
What is the SMILES notation for ethyl 2H-1,3-thiazole-3-carboxylate?
The canonical SMILES for ethyl 2H-1,3-thiazole-3-carboxylate is CCOC(=O)N1C=CSC1.
What is the InChIKey of ethyl 2H-1,3-thiazole-3-carboxylate?
The InChIKey is VKHOLDVWTIPRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-2-9-6(8)7-3-4-10-5-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2H-1,3-thiazole-3-carboxylate?
ethyl 2H-1,3-thiazole-3-carboxylate has a molecular weight of 159.21 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-1,3-thiazole-3-carboxylate is sourced from PubChem (CID 70119022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).