potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate

C9H13KN2O2S — CID 126796287

IUPACpotassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate
SMILESCCCCNc1nc(CC(=O)[O-])cs1.[K+]
InChIInChI=1S/C9H14N2O2S.K/c1-2-3-4-10-9-11-7(6-14-9)5-8(12)13;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyJBSJLFPVJLGSSG-UHFFFAOYSA-M
MW252.38 g/mol
LogP-2.35
Rot. Bonds6

About potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate

potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 126796287) has the molecular formula C9H13KN2O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namepotassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate
PubChem CID126796287
Molecular FormulaC9H13KN2O2S
Molecular Weight252.38 g/mol
Exact Mass252.03
IUPAC Namepotassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate
SMILESCCCCNc1nc(CC(=O)[O-])cs1.[K+]
InChIInChI=1S/C9H14N2O2S.K/c1-2-3-4-10-9-11-7(6-14-9)5-8(12)13;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);/q;+1/p-1
InChIKeyJBSJLFPVJLGSSG-UHFFFAOYSA-M
XLogP-2.35
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate (CID 126796287) is potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate is CCCCNc1nc(CC(=O)[O-])cs1.[K+].
What is the InChIKey of potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is JBSJLFPVJLGSSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N2O2S.K/c1-2-3-4-10-9-11-7(6-14-9)5-8(12)13;/h6H,2-5H2,1H3,(H,10,11)(H,12,13);/q;+1/p-1.
What are the key properties of potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate?
potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 252.38 g/mol, XLogP of -2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[2-(butylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 126796287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).