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

C14H13Cl2N3OS — CID 72699317

IUPAC(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCNCC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N3OS/c15-10-2-1-9(7-11(10)16)8-12-13(20)18-14(21-12)19-5-3-17-4-6-19/h1-2,7-8,17H,3-6H2/b12-8-
InChIKeyKKLSSSNEYRQTME-WQLSENKSSA-N
MW342.25 g/mol
LogP2.87
Rot. Bonds1

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

(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one (PubChem CID 72699317) has the molecular formula C14H13Cl2N3OS and a molecular weight of 342.25 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
PubChem CID72699317
Molecular FormulaC14H13Cl2N3OS
Molecular Weight342.25 g/mol
Exact Mass341.02
IUPAC Name(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCNCC2)S/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2N3OS/c15-10-2-1-9(7-11(10)16)8-12-13(20)18-14(21-12)19-5-3-17-4-6-19/h1-2,7-8,17H,3-6H2/b12-8-
InChIKeyKKLSSSNEYRQTME-WQLSENKSSA-N
XLogP2.87
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one (CID 72699317) is (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCNCC2)S/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
The InChIKey is KKLSSSNEYRQTME-WQLSENKSSA-N. The full InChI is InChI=1S/C14H13Cl2N3OS/c15-10-2-1-9(7-11(10)16)8-12-13(20)18-14(21-12)19-5-3-17-4-6-19/h1-2,7-8,17H,3-6H2/b12-8-.
What are the key properties of (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one has a molecular weight of 342.25 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dichlorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 72699317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).