[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid

C21H21BCl2N3O3S+ — CID 78225462

IUPAC[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESO=C1N=C(N2CC[NH+](Cc3ccc(B(O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/p+1/b19-12-
InChIKeyCKUAZJLGUCZSNN-UNOMPAQXSA-O
MW477.20 g/mol
LogP1.04
Rot. Bonds4

About [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid

[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid (PubChem CID 78225462) has the molecular formula C21H21BCl2N3O3S+ and a molecular weight of 477.20 g/mol. Its IUPAC name is [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid
PubChem CID78225462
Molecular FormulaC21H21BCl2N3O3S+
Molecular Weight477.20 g/mol
Exact Mass476.08
IUPAC Name[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid
SMILESO=C1N=C(N2CC[NH+](Cc3ccc(B(O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/p+1/b19-12-
InChIKeyCKUAZJLGUCZSNN-UNOMPAQXSA-O
XLogP1.04
TPSA77.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.20
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid 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

[2-({4-[(5z)-5-(3,4-Dichlorobenzylidene)-4-Oxo-4,5-Dihydro-1,3-Thiazol-2-Yl]piperazin-1-Yl}methyl)phenyl]boronic Acid
CID 72699321
[3-({4-[(5z)-5-(3,4-Dichlorobenzylidene)-4-Oxo-4,5-Dihydro-1,3-Thiazol-2-Yl]piperazin-1-Yl}methyl)phenyl]boronic Acid
CID 72699322
[4-[[4-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 177372206
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 72699317
[4-({4-[(5z)-5-(3,4-Dichlorobenzylidene)-4-Oxo-4,5-Dihydro-1,3-Thiazol-2-Yl]piperazin-1-Yl}methyl)phenyl]boronic Acid
CID 72699323
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(3,4-dichlorophenyl)methylidene]-1,3-thiazol-4-one
CID 72699329
[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide
CID 71620668
(5E)-2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 1927323
2-(4-Benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 1344901
(5Z)-2-(4-benzhydrylpiperazin-4-ium-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 1825917
(5Z)-2-(4-benzylpiperazin-4-ium-1-yl)-5-[(2-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 1842314
(5Z)-2-(4-benzylpiperazin-4-ium-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
CID 1927320

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid (CID 78225462) is [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid is O=C1N=C(N2CC[NH+](Cc3ccc(B(O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid?
The InChIKey is CKUAZJLGUCZSNN-UNOMPAQXSA-O. The full InChI is InChI=1S/C21H20BCl2N3O3S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29)30/h1-6,11-12,29-30H,7-10,13H2/p+1/b19-12-.
What are the key properties of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid?
[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid has a molecular weight of 477.20 g/mol, XLogP of 1.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 78225462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).