sodium 1,3-thiazole-4-carboxylate

C4H2NNaO2S — CID 47002365

IUPACsodium 1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1cscn1.[Na+]
InChIInChI=1S/C4H3NO2S.Na/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);/q;+1/p-1
InChIKeyZSROCMPMLGILQG-UHFFFAOYSA-M
MW151.12 g/mol
LogP-3.49
Rot. Bonds1

About sodium 1,3-thiazole-4-carboxylate

sodium 1,3-thiazole-4-carboxylate (PubChem CID 47002365) has the molecular formula C4H2NNaO2S and a molecular weight of 151.12 g/mol. Its IUPAC name is sodium 1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namesodium 1,3-thiazole-4-carboxylate
PubChem CID47002365
Molecular FormulaC4H2NNaO2S
Molecular Weight151.12 g/mol
Exact Mass150.97
IUPAC Namesodium 1,3-thiazole-4-carboxylate
SMILESO=C([O-])c1cscn1.[Na+]
InChIInChI=1S/C4H3NO2S.Na/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);/q;+1/p-1
InChIKeyZSROCMPMLGILQG-UHFFFAOYSA-M
XLogP-3.49
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.12
LogP ≤ 5-3.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Thiazolecarboxylic acid
CID 304271
2-Bromo-1,3-thiazole-4-carboxylic acid
CID 2763209
Thiazole-4-carboxylic acid hydrobromide
CID 6603305
Methyl 1,3-thiazole-4-carboxylate
CID 2773414
Ethyl 1,3-thiazole-4-carboxylate
CID 5003096
2-Chloro-1,3-thiazole-4-carboxylic acid
CID 21803026
1,3-Thiazole-4-carboxylic acid hydrochloride
CID 45158343
2-Iodo-1,3-thiazole-4-carboxylic acid
CID 16744289
Hydron;1,3-thiazole-4-carboxylic acid;bromide
CID 649828
Tert-butyl 1,3-thiazole-4-carboxylate
CID 16744294
2-Fluorothiazole-4-carboxylic acid
CID 21803035
Lithium 2-(trifluoromethyl)thiazole-4-carboxylate
CID 57816666

Frequently Asked Questions

What is the IUPAC name of sodium 1,3-thiazole-4-carboxylate?
The IUPAC name of sodium 1,3-thiazole-4-carboxylate (CID 47002365) is sodium 1,3-thiazole-4-carboxylate.
What is the SMILES notation for sodium 1,3-thiazole-4-carboxylate?
The canonical SMILES for sodium 1,3-thiazole-4-carboxylate is O=C([O-])c1cscn1.[Na+].
What is the InChIKey of sodium 1,3-thiazole-4-carboxylate?
The InChIKey is ZSROCMPMLGILQG-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3NO2S.Na/c6-4(7)3-1-8-2-5-3;/h1-2H,(H,6,7);/q;+1/p-1.
What are the key properties of sodium 1,3-thiazole-4-carboxylate?
sodium 1,3-thiazole-4-carboxylate has a molecular weight of 151.12 g/mol, XLogP of -3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,3-thiazole-4-carboxylate is sourced from PubChem (CID 47002365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).