(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one

C18H25N4OS+ — CID 2185488

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
SMILESCC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1
InChIInChI=1S/C18H24N4OS/c1-4-21-9-11-22(12-10-21)18-19-17(23)16(24-18)13-14-5-7-15(8-6-14)20(2)3/h5-8,13H,4,9-12H2,1-3H3/p+1/b16-13-
InChIKeyQAIICACNSABDIS-SSZFMOIBSA-O
MW345.49 g/mol
LogP0.94
Rot. Bonds3

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one (PubChem CID 2185488) has the molecular formula C18H25N4OS+ and a molecular weight of 345.49 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
PubChem CID2185488
Molecular FormulaC18H25N4OS+
Molecular Weight345.49 g/mol
Exact Mass345.17
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
SMILESCC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1
InChIInChI=1S/C18H24N4OS/c1-4-21-9-11-22(12-10-21)18-19-17(23)16(24-18)13-14-5-7-15(8-6-14)20(2)3/h5-8,13H,4,9-12H2,1-3H3/p+1/b16-13-
InChIKeyQAIICACNSABDIS-SSZFMOIBSA-O
XLogP0.94
TPSA40.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2185489
(5Z)-2-(azepan-1-yl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 704656
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 6936824
2-(azepan-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 3747802
(5Z)-5-[[4-(diethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 684176
5-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2904611
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
2-(4-acetylpiperazin-1-yl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-thiazol-4-one
CID 3143539
5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133
(5Z)-5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012130
3-[4-[(5Z)-5-[(4-tert-butylphenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]propanenitrile
CID 2136574
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one (CID 2185488) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one is CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(N(C)C)cc3)S2)CC1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The InChIKey is QAIICACNSABDIS-SSZFMOIBSA-O. The full InChI is InChI=1S/C18H24N4OS/c1-4-21-9-11-22(12-10-21)18-19-17(23)16(24-18)13-14-5-7-15(8-6-14)20(2)3/h5-8,13H,4,9-12H2,1-3H3/p+1/b16-13-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one has a molecular weight of 345.49 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 2185488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).