sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

C9H12NNaO2S — CID 47002611

IUPACsodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
SMILESCC(C)(C)c1csc(CC(=O)[O-])n1.[Na+]
InChIInChI=1S/C9H13NO2S.Na/c1-9(2,3)6-5-13-7(10-6)4-8(11)12;/h5H,4H2,1-3H3,(H,11,12);/q;+1/p-1
InChIKeyFWEHHLQBWRQDDN-UHFFFAOYSA-M
MW221.26 g/mol
LogP-2.26
Rot. Bonds2

About sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate

sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate (PubChem CID 47002611) has the molecular formula C9H12NNaO2S and a molecular weight of 221.26 g/mol. Its IUPAC name is sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Namesodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
PubChem CID47002611
Molecular FormulaC9H12NNaO2S
Molecular Weight221.26 g/mol
Exact Mass221.05
IUPAC Namesodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate
SMILESCC(C)(C)c1csc(CC(=O)[O-])n1.[Na+]
InChIInChI=1S/C9H13NO2S.Na/c1-9(2,3)6-5-13-7(10-6)4-8(11)12;/h5H,4H2,1-3H3,(H,11,12);/q;+1/p-1
InChIKeyFWEHHLQBWRQDDN-UHFFFAOYSA-M
XLogP-2.26
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate?
The IUPAC name of sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate (CID 47002611) is sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate.
What is the SMILES notation for sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate?
The canonical SMILES for sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate is CC(C)(C)c1csc(CC(=O)[O-])n1.[Na+].
What is the InChIKey of sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate?
The InChIKey is FWEHHLQBWRQDDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2S.Na/c1-9(2,3)6-5-13-7(10-6)4-8(11)12;/h5H,4H2,1-3H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate?
sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate has a molecular weight of 221.26 g/mol, XLogP of -2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-tert-butyl-1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 47002611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).