sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate

C7H8NNaO2S — CID 47002354

IUPACsodium 4-propan-2-yl-1,3-thiazole-2-carboxylate
SMILESCC(C)c1csc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C7H9NO2S.Na/c1-4(2)5-3-11-6(8-5)7(9)10;/h3-4H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyUKZMRAIJGFRCSW-UHFFFAOYSA-M
MW193.20 g/mol
LogP-2.37
Rot. Bonds2

About sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate

sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate (PubChem CID 47002354) has the molecular formula C7H8NNaO2S and a molecular weight of 193.20 g/mol. Its IUPAC name is sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Namesodium 4-propan-2-yl-1,3-thiazole-2-carboxylate
PubChem CID47002354
Molecular FormulaC7H8NNaO2S
Molecular Weight193.20 g/mol
Exact Mass193.02
IUPAC Namesodium 4-propan-2-yl-1,3-thiazole-2-carboxylate
SMILESCC(C)c1csc(C(=O)[O-])n1.[Na+]
InChIInChI=1S/C7H9NO2S.Na/c1-4(2)5-3-11-6(8-5)7(9)10;/h3-4H,1-2H3,(H,9,10);/q;+1/p-1
InChIKeyUKZMRAIJGFRCSW-UHFFFAOYSA-M
XLogP-2.37
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 5-2.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-Acetyl-4-ethylthiazole
CID 45086015
4-Methyl-1,3-thiazole-2-carboxylic acid
CID 22499336
Ethyl 4-methyl-1,3-thiazole-2-carboxylate
CID 567306
Methyl 4-methylthiazole-2-carboxylate
CID 11435075
4-Isopropyl-1,3-thiazole-2-carbaldehyde
CID 11084110
2-Thiazolecarboxylic acid, 4-(1-methylethyl)-
CID 22499307
4-Ethyl-1,3-thiazole-2-carboxylic acid
CID 39235458
Sodium 2-(4-methyl-1,3-thiazol-2-yl)propanoate
CID 119031038
Sodium 4-cyclopropyl-1,3-thiazole-2-carboxylate
CID 126796942
Sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
CID 47002611
Sodium 4-ethylthiazole-2-carboxylate
CID 129011170
Lithium(1+) 4-tert-butyl-1,3-thiazole-2-carboxylate
CID 145912954

Frequently Asked Questions

What is the IUPAC name of sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate?
The IUPAC name of sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate (CID 47002354) is sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate.
What is the SMILES notation for sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate?
The canonical SMILES for sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate is CC(C)c1csc(C(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate?
The InChIKey is UKZMRAIJGFRCSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H9NO2S.Na/c1-4(2)5-3-11-6(8-5)7(9)10;/h3-4H,1-2H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate?
sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate has a molecular weight of 193.20 g/mol, XLogP of -2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-propan-2-yl-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 47002354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).