methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate

C8H12N2O2SSe — CID 155550348

IUPACmethyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate
SMILESCOC(=O)CC[Se]c1sc(N)nc1C
InChIInChI=1S/C8H12N2O2SSe/c1-5-7(13-8(9)10-5)14-4-3-6(11)12-2/h3-4H2,1-2H3,(H2,9,10)
InChIKeyWAWIYYGTSNEHAN-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.34
Rot. Bonds4

About methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate

methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate (PubChem CID 155550348) has the molecular formula C8H12N2O2SSe and a molecular weight of 279.22 g/mol. Its IUPAC name is methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate
PubChem CID155550348
Molecular FormulaC8H12N2O2SSe
Molecular Weight279.22 g/mol
Exact Mass279.98
IUPAC Namemethyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate
SMILESCOC(=O)CC[Se]c1sc(N)nc1C
InChIInChI=1S/C8H12N2O2SSe/c1-5-7(13-8(9)10-5)14-4-3-6(11)12-2/h3-4H2,1-2H3,(H2,9,10)
InChIKeyWAWIYYGTSNEHAN-UHFFFAOYSA-N
XLogP0.34
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate?
The IUPAC name of methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate (CID 155550348) is methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate.
What is the SMILES notation for methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate?
The canonical SMILES for methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate is COC(=O)CC[Se]c1sc(N)nc1C.
What is the InChIKey of methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate?
The InChIKey is WAWIYYGTSNEHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2SSe/c1-5-7(13-8(9)10-5)14-4-3-6(11)12-2/h3-4H2,1-2H3,(H2,9,10).
What are the key properties of methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate?
methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate has a molecular weight of 279.22 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-4-methyl-1,3-thiazol-5-yl)selanyl]propanoate is sourced from PubChem (CID 155550348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).