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

C17H18FN3OS — CID 19577004

IUPAC(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN3CCCC3C2)S/C1=C\c1cccc(F)c1
InChIInChI=1S/C17H18FN3OS/c18-13-4-1-3-12(9-13)10-15-16(22)19-17(23-15)21-8-7-20-6-2-5-14(20)11-21/h1,3-4,9-10,14H,2,5-8,11H2/b15-10-
InChIKeyLWDZEJHUWHOQSG-GDNBJRDFSA-N
MW331.42 g/mol
LogP2.58
Rot. Bonds1

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

(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 19577004) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID19577004
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC Name(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN3CCCC3C2)S/C1=C\c1cccc(F)c1
InChIInChI=1S/C17H18FN3OS/c18-13-4-1-3-12(9-13)10-15-16(22)19-17(23-15)21-8-7-20-6-2-5-14(20)11-21/h1,3-4,9-10,14H,2,5-8,11H2/b15-10-
InChIKeyLWDZEJHUWHOQSG-GDNBJRDFSA-N
XLogP2.58
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;ethane
CID 143842439
(5Z)-5-[(3-fluorophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815060
(5E)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 19614175
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 5405944
(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
(5E)-2-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-1,3-thiazol-4-one
CID 29092685
(5Z)-5-[(4-fluorophenyl)methylidene]-2-[(3S)-3-phenylpyrrolidin-1-yl]-1,3-thiazol-4-one
CID 5442104
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325
(5Z)-2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 873483
(5Z)-5-[(3-fluorophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one
CID 125477626
(5E)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885254
(5Z)-5-[(4-methylphenyl)methylidene]-2-[(3S)-3-methylpiperidin-1-yl]-1,3-thiazol-4-one
CID 885255

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one (CID 19577004) is (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN3CCCC3C2)S/C1=C\c1cccc(F)c1.
What is the InChIKey of (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is LWDZEJHUWHOQSG-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H18FN3OS/c18-13-4-1-3-12(9-13)10-15-16(22)19-17(23-15)21-8-7-20-6-2-5-14(20)11-21/h1,3-4,9-10,14H,2,5-8,11H2/b15-10-.
What are the key properties of (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one?
(5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 331.42 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-[(3-fluorophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 19577004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).