[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide

C21H23BCl2N3O4S- — CID 71620668

IUPAC[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide
SMILESO=C1NC(N2CCN(Cc3ccc([B-](O)(O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23BCl2N3O4S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(32-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29,30)31/h1-6,11-12,21,29-31H,7-10,13H2,(H,25,28)/q-1/b19-12-
InChIKeyGEZYAICKZJWGFW-UNOMPAQXSA-N
MW495.22 g/mol
LogP1.42
Rot. Bonds5

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

[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide (PubChem CID 71620668) has the molecular formula C21H23BCl2N3O4S- and a molecular weight of 495.22 g/mol. Its IUPAC name is [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide.

Molecular Properties

Compound Name[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide
PubChem CID71620668
Molecular FormulaC21H23BCl2N3O4S-
Molecular Weight495.22 g/mol
Exact Mass494.09
IUPAC Name[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide
SMILESO=C1NC(N2CCN(Cc3ccc([B-](O)(O)O)cc3)CC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H23BCl2N3O4S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(32-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29,30)31/h1-6,11-12,21,29-31H,7-10,13H2,(H,25,28)/q-1/b19-12-
InChIKeyGEZYAICKZJWGFW-UNOMPAQXSA-N
XLogP1.42
TPSA96.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.22
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-ium-1-yl]methyl]phenyl]boronic acid
CID 78225462
[4-[[4-[(5E)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 177372206
[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
[3-[[4-[5-[(3,4-Dichlorophenyl)methyl]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 71620667
6-(3,4-dichlorobenzyl)-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid benzylamide
CID 10161656
6-(4-chlorobenzyl)-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid 3,4-dichloro-benzylamide
CID 10186795
6-benzyl-8-methyl-5,7-dioxo-6,7-dihydro-5H-thiazolo[3,2-c]pyrimidine-2-carboxylic acid 3,4-dichlorobenzylamide
CID 10205663
N-benzyl-6-[(3,4-dichlorophenyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 69620017
N-benzyl-6-[(3,4-dichlorophenyl)methyl]-5-oxo-7H-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 140499576
N-benzyl-4-(3,4-dichlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774096

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide?
The IUPAC name of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide (CID 71620668) is [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide.
What is the SMILES notation for [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide?
The canonical SMILES for [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide is O=C1NC(N2CCN(Cc3ccc([B-](O)(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-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide?
The InChIKey is GEZYAICKZJWGFW-UNOMPAQXSA-N. The full InChI is InChI=1S/C21H23BCl2N3O4S/c23-17-6-3-15(11-18(17)24)12-19-20(28)25-21(32-19)27-9-7-26(8-10-27)13-14-1-4-16(5-2-14)22(29,30)31/h1-6,11-12,21,29-31H,7-10,13H2,(H,25,28)/q-1/b19-12-.
What are the key properties of [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide?
[4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide has a molecular weight of 495.22 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(5Z)-5-[(3,4-dichlorophenyl)methylidene]-4-oxo-1,3-thiazolidin-2-yl]piperazin-1-yl]methyl]phenyl]-trihydroxyboranuide is sourced from PubChem (CID 71620668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).