(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

C19H24FN3O2S — CID 143842439

IUPAC(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
SMILESCC.O=C1N=C(N2CCN3CCCC3C2)S/C1=C\c1ccc(F)cc1O
InChIInChI=1S/C17H18FN3O2S.C2H6/c18-12-4-3-11(14(22)9-12)8-15-16(23)19-17(24-15)21-7-6-20-5-1-2-13(20)10-21;1-2/h3-4,8-9,13,22H,1-2,5-7,10H2;1-2H3/b15-8-;
InChIKeyYGAZGEQOPMWNDW-ZTXYIFKNSA-N
MW377.49 g/mol
LogP3.31
Rot. Bonds1

About (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

(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 (PubChem CID 143842439) has the molecular formula C19H24FN3O2S and a molecular weight of 377.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143842439
Molecular FormulaC19H24FN3O2S
Molecular Weight377.49 g/mol
Exact Mass377.16
IUPAC Name(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
SMILESCC.O=C1N=C(N2CCN3CCCC3C2)S/C1=C\c1ccc(F)cc1O
InChIInChI=1S/C17H18FN3O2S.C2H6/c18-12-4-3-11(14(22)9-12)8-15-16(23)19-17(24-15)21-7-6-20-5-1-2-13(20)10-21;1-2/h3-4,8-9,13,22H,1-2,5-7,10H2;1-2H3/b15-8-;
InChIKeyYGAZGEQOPMWNDW-ZTXYIFKNSA-N
XLogP3.31
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.31
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'}

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Related Compounds

(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
(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
5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-1,3-thiazol-4-one
CID 68628170
(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
(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
(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-2-(3-hydroxypyrrolidin-1-yl)-1,3-thiazol-4-one
CID 143842517
(5Z)-2-[3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 87522323
(5Z)-2-[3-(diethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 70954079
5-[(4,5-difluoro-2-hydroxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 68637488
(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-4-one;(5Z)-5-[(4-fluoro-2-hydroxyphenyl)methylidene]-2-(3-oxodiazinan-1-yl)-1,3-thiazol-4-one
CID 160736456
tert-butyl N-[1-[(5Z)-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]carbamate
CID 143842334
(5E)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-5-[(2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 17129561

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-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;ethane?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC.O=C1N=C(N2CCN3CCCC3C2)S/C1=C\c1ccc(F)cc1O.
What is the InChIKey of (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?
The InChIKey is YGAZGEQOPMWNDW-ZTXYIFKNSA-N. The full InChI is InChI=1S/C17H18FN3O2S.C2H6/c18-12-4-3-11(14(22)9-12)8-15-16(23)19-17(24-15)21-7-6-20-5-1-2-13(20)10-21;1-2/h3-4,8-9,13,22H,1-2,5-7,10H2;1-2H3/b15-8-;.
What are the key properties of (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?
(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 has a molecular weight of 377.49 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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-[(4-fluoro-2-hydroxyphenyl)methylidene]-1,3-thiazol-4-one;ethane is sourced from PubChem (CID 143842439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).