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

C21H20BCl2N3O3S — CID 72699321

IUPAC[2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESO=C1N=C(N2CCN(Cc3ccccc3B(O)O)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
InChIKeyGILNVXHIMLZKLO-UNOMPAQXSA-N
MW476.19 g/mol
LogP2.46
Rot. Bonds4

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

[2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 72699321) has the molecular formula C21H20BCl2N3O3S and a molecular weight of 476.19 g/mol. Its IUPAC name is [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID72699321
Molecular FormulaC21H20BCl2N3O3S
Molecular Weight476.19 g/mol
Exact Mass475.07
IUPAC Name[2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESO=C1N=C(N2CCN(Cc3ccccc3B(O)O)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-
InChIKeyGILNVXHIMLZKLO-UNOMPAQXSA-N
XLogP2.46
TPSA76.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.19
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid (CID 72699321) is [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid is O=C1N=C(N2CCN(Cc3ccccc3B(O)O)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is GILNVXHIMLZKLO-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H20BCl2N3O3S/c23-17-6-5-14(11-18(17)24)12-19-20(28)25-21(31-19)27-9-7-26(8-10-27)13-15-3-1-2-4-16(15)22(29)30/h1-6,11-12,29-30H,7-10,13H2/b19-12-.
What are the key properties of [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
[2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 476.19 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 72699321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).