(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one

C18H20FN3O2S — CID 70951054

IUPAC(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(F)cc(/C=C2\SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1O
InChIInChI=1S/C18H20FN3O2S/c1-11-7-13(19)8-12(16(11)23)9-15-17(24)20-18(25-15)22-6-5-21-4-2-3-14(21)10-22/h7-9,14,23H,2-6,10H2,1H3/b15-9-/t14-/m0/s1
InChIKeyWJDKSDXMJNLMNN-BUYRESAOSA-N
MW361.44 g/mol
LogP2.59
Rot. Bonds1

About (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one

(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 70951054) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
PubChem CID70951054
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one
SMILESCc1cc(F)cc(/C=C2\SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1O
InChIInChI=1S/C18H20FN3O2S/c1-11-7-13(19)8-12(16(11)23)9-15-17(24)20-18(25-15)22-6-5-21-4-2-3-14(21)10-22/h7-9,14,23H,2-6,10H2,1H3/b15-9-/t14-/m0/s1
InChIKeyWJDKSDXMJNLMNN-BUYRESAOSA-N
XLogP2.59
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one (CID 70951054) is (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one is Cc1cc(F)cc(/C=C2\SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1O.
What is the InChIKey of (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is WJDKSDXMJNLMNN-BUYRESAOSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-11-7-13(19)8-12(16(11)23)9-15-17(24)20-18(25-15)22-6-5-21-4-2-3-14(21)10-22/h7-9,14,23H,2-6,10H2,1H3/b15-9-/t14-/m0/s1.
What are the key properties of (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 361.44 g/mol, XLogP of 2.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(5-fluoro-2-hydroxy-3-methylphenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 70951054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).