sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate

C5H6NNaO2S — CID 23679119

IUPACsodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate
SMILESO=C([O-])CC1=NCCS1.[Na+]
InChIInChI=1S/C5H7NO2S.Na/c7-5(8)3-4-6-1-2-9-4;/h1-3H2,(H,7,8);/q;+1/p-1
InChIKeyAPBBOBYWSBUIDV-UHFFFAOYSA-M
MW167.16 g/mol
LogP-3.72
Rot. Bonds2

About sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate

sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate (PubChem CID 23679119) has the molecular formula C5H6NNaO2S and a molecular weight of 167.16 g/mol. Its IUPAC name is sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate.

Molecular Properties

Compound Namesodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate
PubChem CID23679119
Molecular FormulaC5H6NNaO2S
Molecular Weight167.16 g/mol
Exact Mass167.00
IUPAC Namesodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate
SMILESO=C([O-])CC1=NCCS1.[Na+]
InChIInChI=1S/C5H7NO2S.Na/c7-5(8)3-4-6-1-2-9-4;/h1-3H2,(H,7,8);/q;+1/p-1
InChIKeyAPBBOBYWSBUIDV-UHFFFAOYSA-M
XLogP-3.72
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-3.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate?
The IUPAC name of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate (CID 23679119) is sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate.
What is the SMILES notation for sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate?
The canonical SMILES for sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate is O=C([O-])CC1=NCCS1.[Na+].
What is the InChIKey of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate?
The InChIKey is APBBOBYWSBUIDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7NO2S.Na/c7-5(8)3-4-6-1-2-9-4;/h1-3H2,(H,7,8);/q;+1/p-1.
What are the key properties of sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate?
sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate has a molecular weight of 167.16 g/mol, XLogP of -3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4,5-dihydro-1,3-thiazol-2-yl)acetate is sourced from PubChem (CID 23679119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).