(5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C15H15Cl2N3OS — CID 72836856

IUPAC(5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3)S2)CC1
InChIInChI=1S/C15H15Cl2N3OS/c1-19-2-4-20(5-3-19)15-18-14(21)13(22-15)8-10-6-11(16)9-12(17)7-10/h6-9H,2-5H2,1H3/b13-8-
InChIKeyYXYBOBQRFDHZRT-JYRVWZFOSA-N
MW356.28 g/mol
LogP3.21
Rot. Bonds1

About (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 72836856) has the molecular formula C15H15Cl2N3OS and a molecular weight of 356.28 g/mol. Its IUPAC name is (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID72836856
Molecular FormulaC15H15Cl2N3OS
Molecular Weight356.28 g/mol
Exact Mass355.03
IUPAC Name(5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3)S2)CC1
InChIInChI=1S/C15H15Cl2N3OS/c1-19-2-4-20(5-3-19)15-18-14(21)13(22-15)8-10-6-11(16)9-12(17)7-10/h6-9H,2-5H2,1H3/b13-8-
InChIKeyYXYBOBQRFDHZRT-JYRVWZFOSA-N
XLogP3.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 53.21
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

(5Z)-5-(3,4-dichlorobenzylidene)-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
CID 7204218
(5Z)-5-(4-chlorobenzylidene)-2-(4-ethylpiperazin-1-yl)-1,3-thiazol-4(5H)-one
CID 1933974
1-(2-((3-chlorobenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
CID 3467552
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
Disubstituted aryl-Me ATX inhibitor 5
CID 1971684
5-(2,6-Dichloro-benzylidene)-2-morpholin-4-yl-thiazol-4-one
CID 717351
5-(2-chlorobenzylidene)-2-(4-methyl-1-piperazinyl)-1,3-thiazol-4(5H)-one
CID 1611207
(Z)-5-benzylidene-2-(4-methylpiperazin-1-yl)thiazol-4(5H)-one
CID 1927383
5-(4-chlorobenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 676189
5-(3-chlorobenzylidene)-2-(4-morpholinyl)-1,3-thiazol-4(5H)-one
CID 685379

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 72836856) is (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is YXYBOBQRFDHZRT-JYRVWZFOSA-N. The full InChI is InChI=1S/C15H15Cl2N3OS/c1-19-2-4-20(5-3-19)15-18-14(21)13(22-15)8-10-6-11(16)9-12(17)7-10/h6-9H,2-5H2,1H3/b13-8-.
What are the key properties of (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 356.28 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,5-dichlorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 72836856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).