(E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid

C12H14N4O3S — CID 138559834

IUPAC(E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(N2C[C@@H]3CNCCN3C2=O)n1
InChIInChI=1S/C12H14N4O3S/c17-10(18)2-1-8-7-20-11(14-8)16-6-9-5-13-3-4-15(9)12(16)19/h1-2,7,9,13H,3-6H2,(H,17,18)/b2-1+/t9-/m0/s1
InChIKeyMYXVJEHLLLIOLG-VWCDRPFISA-N
MW294.34 g/mol
LogP0.45
Rot. Bonds3

About (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid

(E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid (PubChem CID 138559834) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
PubChem CID138559834
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name(E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1csc(N2C[C@@H]3CNCCN3C2=O)n1
InChIInChI=1S/C12H14N4O3S/c17-10(18)2-1-8-7-20-11(14-8)16-6-9-5-13-3-4-15(9)12(16)19/h1-2,7,9,13H,3-6H2,(H,17,18)/b2-1+/t9-/m0/s1
InChIKeyMYXVJEHLLLIOLG-VWCDRPFISA-N
XLogP0.45
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid (CID 138559834) is (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1csc(N2C[C@@H]3CNCCN3C2=O)n1.
What is the InChIKey of (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
The InChIKey is MYXVJEHLLLIOLG-VWCDRPFISA-N. The full InChI is InChI=1S/C12H14N4O3S/c17-10(18)2-1-8-7-20-11(14-8)16-6-9-5-13-3-4-15(9)12(16)19/h1-2,7,9,13H,3-6H2,(H,17,18)/b2-1+/t9-/m0/s1.
What are the key properties of (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid?
(E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid has a molecular weight of 294.34 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(8aS)-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 138559834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).