(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one

C17H20N3O3S+ — CID 6936824

IUPAC(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
SMILESCC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1
InChIInChI=1S/C17H19N3O3S/c1-2-19-5-7-20(8-6-19)17-18-16(21)15(24-17)10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9-10H,2,5-8,11H2,1H3/p+1/b15-10-
InChIKeyOVTALRIRJWDNEG-GDNBJRDFSA-O
MW346.43 g/mol
LogP0.61
Rot. Bonds2

About (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one

(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one (PubChem CID 6936824) has the molecular formula C17H20N3O3S+ and a molecular weight of 346.43 g/mol. Its IUPAC name is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
PubChem CID6936824
Molecular FormulaC17H20N3O3S+
Molecular Weight346.43 g/mol
Exact Mass346.12
IUPAC Name(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
SMILESCC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1
InChIInChI=1S/C17H19N3O3S/c1-2-19-5-7-20(8-6-19)17-18-16(21)15(24-17)10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9-10H,2,5-8,11H2,1H3/p+1/b15-10-
InChIKeyOVTALRIRJWDNEG-GDNBJRDFSA-O
XLogP0.61
TPSA55.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.61
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)-5-(1,3-benzodioxol-5-ylmethylidene)-2-piperidin-1-yl-1,3-thiazol-4-one
CID 795209
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one
CID 2185488
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-one
CID 7377362
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-methylphenyl)-1,3-thiazol-4-one
CID 2253206
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
CID 1365013
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
(5Z)-5-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247719
5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4919664
(5E)-5-[(3,4-diethoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 5294434
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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one (CID 6936824) is (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one is CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1.
What is the InChIKey of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
The InChIKey is OVTALRIRJWDNEG-GDNBJRDFSA-O. The full InChI is InChI=1S/C17H19N3O3S/c1-2-19-5-7-20(8-6-19)17-18-16(21)15(24-17)10-12-3-4-13-14(9-12)23-11-22-13/h3-4,9-10H,2,5-8,11H2,1H3/p+1/b15-10-.
What are the key properties of (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one?
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one has a molecular weight of 346.43 g/mol, XLogP of 0.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2-(4-ethylpiperazin-4-ium-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 6936824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).