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

C16H18ClN3O2S — CID 1299453

IUPAC(5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2S/c17-13-3-1-12(2-4-13)11-14-15(22)18-16(23-14)20-7-5-19(6-8-20)9-10-21/h1-4,11,21H,5-10H2/b14-11-
InChIKeyIGMSPXDSOJDZMQ-KAMYIIQDSA-N
MW351.86 g/mol
LogP1.92
Rot. Bonds3

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

(5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 1299453) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
PubChem CID1299453
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name(5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2S/c17-13-3-1-12(2-4-13)11-14-15(22)18-16(23-14)20-7-5-19(6-8-20)9-10-21/h1-4,11,21H,5-10H2/b14-11-
InChIKeyIGMSPXDSOJDZMQ-KAMYIIQDSA-N
XLogP1.92
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(5Z)-5-[1-(4-chlorophenyl)ethylidene]-2-morpholin-4-yl-1,3-thiazol-4-one
CID 659052
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
(5Z)-5-(2-chloro-6-fluorobenzylidene)-2-(morpholin-4-yl)-1,3-thiazol-4(5H)-one
CID 701616
(E)-5-(4-chlorobenzylidene)-2-morpholinothiazol-4(5H)-one
CID 716509
5-(4-chlorobenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 676189

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 1299453) is (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
The InChIKey is IGMSPXDSOJDZMQ-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c17-13-3-1-12(2-4-13)11-14-15(22)18-16(23-14)20-7-5-19(6-8-20)9-10-21/h1-4,11,21H,5-10H2/b14-11-.
What are the key properties of (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?
(5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 351.86 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-chlorophenyl)methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 1299453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).