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

C13H23N2NaO2S — CID 23670204

IUPACsodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate
SMILESCCCCN(CCCC)C1CN=C(CC(=O)[O-])S1.[Na+]
InChIInChI=1S/C13H24N2O2S.Na/c1-3-5-7-15(8-6-4-2)12-10-14-11(18-12)9-13(16)17;/h12H,3-10H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyGXARFHVKNSCPGO-UHFFFAOYSA-M
MW294.40 g/mol
LogP-1.50
Rot. Bonds9

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

sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate (PubChem CID 23670204) has the molecular formula C13H23N2NaO2S and a molecular weight of 294.40 g/mol. Its IUPAC name is sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate.

Molecular Properties

Compound Namesodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate
PubChem CID23670204
Molecular FormulaC13H23N2NaO2S
Molecular Weight294.40 g/mol
Exact Mass294.14
IUPAC Namesodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate
SMILESCCCCN(CCCC)C1CN=C(CC(=O)[O-])S1.[Na+]
InChIInChI=1S/C13H24N2O2S.Na/c1-3-5-7-15(8-6-4-2)12-10-14-11(18-12)9-13(16)17;/h12H,3-10H2,1-2H3,(H,16,17);/q;+1/p-1
InChIKeyGXARFHVKNSCPGO-UHFFFAOYSA-M
XLogP-1.50
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 5-1.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate?
The IUPAC name of sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate (CID 23670204) is sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate.
What is the SMILES notation for sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate?
The canonical SMILES for sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate is CCCCN(CCCC)C1CN=C(CC(=O)[O-])S1.[Na+].
What is the InChIKey of sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate?
The InChIKey is GXARFHVKNSCPGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H24N2O2S.Na/c1-3-5-7-15(8-6-4-2)12-10-14-11(18-12)9-13(16)17;/h12H,3-10H2,1-2H3,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate?
sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate has a molecular weight of 294.40 g/mol, XLogP of -1.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-(dibutylamino)-4,5-dihydro-1,3-thiazol-2-yl]acetate is sourced from PubChem (CID 23670204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).