2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one

C21H20ClN3OS — CID 1344901

IUPAC2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c22-18-8-6-16(7-9-18)14-19-20(26)23-21(27-19)25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyXSJZXBZJZYMUBX-UHFFFAOYSA-N
MW397.93 g/mol
LogP4.13
Rot. Bonds3

About 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one

2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one (PubChem CID 1344901) has the molecular formula C21H20ClN3OS and a molecular weight of 397.93 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
PubChem CID1344901
Molecular FormulaC21H20ClN3OS
Molecular Weight397.93 g/mol
Exact Mass397.10
IUPAC Name2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClN3OS/c22-18-8-6-16(7-9-18)14-19-20(26)23-21(27-19)25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2
InChIKeyXSJZXBZJZYMUBX-UHFFFAOYSA-N
XLogP4.13
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.93
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[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
(5Z)-5-(4-chlorobenzylidene)-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
CID 1933974
[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
(5R,6S)-5,6-bis(4-chlorophenyl)-N,N,6-trimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58006829
2-(4-benzyl-1-piperazinyl)-5-(1-methylethylidene)-1,3-thiazol-4(5H)-one
CID 885464
(2E)-1-(4-benzylpiperazin-1-yl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 897623
1-[4-[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazole-2-carbonyl]piperazin-1-yl]ethanone
CID 71458426
5,6-bis(4-chlorophenyl)-N,N,6-trimethyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 71716776
5-(4-Chloro-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 676190
Disubstituted aryl-Me ATX inhibitor 2
CID 2261002
Monosubstituted aryl-Me ATX inhibitor 4
CID 72836852
[(5R,6S)-5,6-bis(4-chlorophenyl)-3-propan-2-yl-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 71453054

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one (CID 1344901) is 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCN(Cc3ccccc3)CC2)SC1=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one?
The InChIKey is XSJZXBZJZYMUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3OS/c22-18-8-6-16(7-9-18)14-19-20(26)23-21(27-19)25-12-10-24(11-13-25)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one?
2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one has a molecular weight of 397.93 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1344901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).