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

C7H6NNaO2S — CID 126796942

IUPACsodium 4-cyclopropyl-1,3-thiazole-2-carboxylate
SMILESO=C([O-])c1nc(C2CC2)cs1.[Na+]
InChIInChI=1S/C7H7NO2S.Na/c9-7(10)6-8-5(3-11-6)4-1-2-4;/h3-4H,1-2H2,(H,9,10);/q;+1/p-1
InChIKeyYPXNCASSNJLXSQ-UHFFFAOYSA-M
MW191.19 g/mol
LogP-2.61
Rot. Bonds2

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

sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate (PubChem CID 126796942) has the molecular formula C7H6NNaO2S and a molecular weight of 191.19 g/mol. Its IUPAC name is sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-cyclopropyl-1,3-thiazole-2-carboxylate
PubChem CID126796942
Molecular FormulaC7H6NNaO2S
Molecular Weight191.19 g/mol
Exact Mass191.00
IUPAC Namesodium 4-cyclopropyl-1,3-thiazole-2-carboxylate
SMILESO=C([O-])c1nc(C2CC2)cs1.[Na+]
InChIInChI=1S/C7H7NO2S.Na/c9-7(10)6-8-5(3-11-6)4-1-2-4;/h3-4H,1-2H2,(H,9,10);/q;+1/p-1
InChIKeyYPXNCASSNJLXSQ-UHFFFAOYSA-M
XLogP-2.61
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-2.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate?
The IUPAC name of sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate (CID 126796942) is sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate?
The canonical SMILES for sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate is O=C([O-])c1nc(C2CC2)cs1.[Na+].
What is the InChIKey of sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate?
The InChIKey is YPXNCASSNJLXSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO2S.Na/c9-7(10)6-8-5(3-11-6)4-1-2-4;/h3-4H,1-2H2,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate?
sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate has a molecular weight of 191.19 g/mol, XLogP of -2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 126796942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).