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

C21H24BCl2N3O3S — CID 71620667

IUPAC[3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESO=C1NC(N2CCN(Cc3cccc(B(O)O)c3)CC2)SC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-11,19,21,29-30H,6-9,12-13H2,(H,25,28)
InChIKeyDZFDWYOUPPWEAS-UHFFFAOYSA-N
MW480.23 g/mol
LogP1.55
Rot. Bonds6

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

[3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 71620667) has the molecular formula C21H24BCl2N3O3S and a molecular weight of 480.23 g/mol. Its IUPAC name is [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID71620667
Molecular FormulaC21H24BCl2N3O3S
Molecular Weight480.23 g/mol
Exact Mass479.10
IUPAC Name[3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
SMILESO=C1NC(N2CCN(Cc3cccc(B(O)O)c3)CC2)SC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H24BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-11,19,21,29-30H,6-9,12-13H2,(H,25,28)
InChIKeyDZFDWYOUPPWEAS-UHFFFAOYSA-N
XLogP1.55
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.23
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 11685271
5-[(3,4-Dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazolidin-4-one
CID 71620665
5-[(3,4-Dichlorophenyl)methyl]-2-(4-ethenyl-2,3-dihydropyrazin-1-yl)-1,3-thiazolidin-4-one
CID 71620666
[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide
CID 71620668
N-Tert-butyl-4-{2-[2-(3,4-dichlorophenyl)-4-oxo-1,3-thiazolidin-3-YL]ethyl}piperazine-1-carboxamide
CID 45976849
4-butyl-N-[(3,4-dichlorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 68837548
(5S,8aR)-5-benzyl-7-[(3,4-dichlorophenyl)methyl]-2,5,8,8a-tetrahydro-1H-imidazo[1,2-a]pyrazine-3,6-dione
CID 118929618
(3,4-Dichlorophenyl)methanamine;4-[(4-fluorophenyl)methyl]-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
CID 172768596
2-benzyl-N-[(3,4-dichlorophenyl)methyl]-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 173180248
4-(3,4-dichlorobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3956763
N-butyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3956764
N-cyclohexyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3993236

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid (CID 71620667) is [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid is O=C1NC(N2CCN(Cc3cccc(B(O)O)c3)CC2)SC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is DZFDWYOUPPWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BCl2N3O3S/c23-17-5-4-14(11-18(17)24)12-19-20(28)25-21(31-19)27-8-6-26(7-9-27)13-15-2-1-3-16(10-15)22(29)30/h1-5,10-11,19,21,29-30H,6-9,12-13H2,(H,25,28).
What are the key properties of [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid?
[3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 480.23 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[5-[(3,4-dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 71620667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).