sodium 4-ethyl-1,3-thiazole-2-carboxylate

C6H6NNaO2S — CID 129011170

IUPACsodium 4-ethyl-1,3-thiazole-2-carboxylate
SMILESCCc1csc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C6H7NO2S.Na/c1-2-4-3-10-5(7-4)6(8)9;/h3H,2H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyLSHBUAUERQIGTI-UHFFFAOYSA-M
MW179.18 g/mol
LogP-2.93
Rot. Bonds2

About sodium 4-ethyl-1,3-thiazole-2-carboxylate

sodium 4-ethyl-1,3-thiazole-2-carboxylate (PubChem CID 129011170) has the molecular formula C6H6NNaO2S and a molecular weight of 179.18 g/mol. Its IUPAC name is sodium 4-ethyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-ethyl-1,3-thiazole-2-carboxylate
PubChem CID129011170
Molecular FormulaC6H6NNaO2S
Molecular Weight179.18 g/mol
Exact Mass179.00
IUPAC Namesodium 4-ethyl-1,3-thiazole-2-carboxylate
SMILESCCc1csc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C6H7NO2S.Na/c1-2-4-3-10-5(7-4)6(8)9;/h3H,2H2,1H3,(H,8,9);/q;+1/p-1
InChIKeyLSHBUAUERQIGTI-UHFFFAOYSA-M
XLogP-2.93
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-ethyl-1,3-thiazole-2-carboxylate?
The IUPAC name of sodium 4-ethyl-1,3-thiazole-2-carboxylate (CID 129011170) is sodium 4-ethyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for sodium 4-ethyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for sodium 4-ethyl-1,3-thiazole-2-carboxylate is CCc1csc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 4-ethyl-1,3-thiazole-2-carboxylate?
The InChIKey is LSHBUAUERQIGTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO2S.Na/c1-2-4-3-10-5(7-4)6(8)9;/h3H,2H2,1H3,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 4-ethyl-1,3-thiazole-2-carboxylate?
sodium 4-ethyl-1,3-thiazole-2-carboxylate has a molecular weight of 179.18 g/mol, XLogP of -2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-ethyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 129011170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).