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

C16H19N3OS — CID 701668

IUPAC(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1
InChIInChI=1S/C16H19N3OS/c1-12-3-5-13(6-4-12)11-14-15(20)17-16(21-14)19-9-7-18(2)8-10-19/h3-6,11H,7-10H2,1-2H3/b14-11-
InChIKeyGJRZEJOBVATPBF-KAMYIIQDSA-N
MW301.42 g/mol
LogP2.21
Rot. Bonds1

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

(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 701668) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID701668
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1
InChIInChI=1S/C16H19N3OS/c1-12-3-5-13(6-4-12)11-14-15(20)17-16(21-14)19-9-7-18(2)8-10-19/h3-6,11H,7-10H2,1-2H3/b14-11-
InChIKeyGJRZEJOBVATPBF-KAMYIIQDSA-N
XLogP2.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 701668) is (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is Cc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is GJRZEJOBVATPBF-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-12-3-5-13(6-4-12)11-14-15(20)17-16(21-14)19-9-7-18(2)8-10-19/h3-6,11H,7-10H2,1-2H3/b14-11-.
What are the key properties of (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 301.42 g/mol, XLogP of 2.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 701668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).