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

C21H21N3OS — CID 11976631

IUPAC(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C21H21N3OS/c1-16-7-9-17(10-8-16)15-19-20(25)22-21(26-19)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b19-15+
InChIKeyLNJLCLHKIIQKGP-XDJHFCHBSA-N
MW363.49 g/mol
LogP3.79
Rot. Bonds2

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

(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 11976631) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID11976631
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCc1ccc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1
InChIInChI=1S/C21H21N3OS/c1-16-7-9-17(10-8-16)15-19-20(25)22-21(26-19)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b19-15+
InChIKeyLNJLCLHKIIQKGP-XDJHFCHBSA-N
XLogP3.79
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.79
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

[4-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-oxo-1,3-thiazol-5-ylidene]methyl]phenyl] benzoate
CID 3819239
N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
CID 71950890
5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133
(5Z)-5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012130
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69013145
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353
(5Z)-5-[(4-bromophenyl)methylidene]-2-[4-(4-fluorophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 21369718
(5Z)-2-(4-benzylpiperazin-1-yl)-5-[(4-ethylphenyl)methylidene]-1,3-thiazol-4-one
CID 6036841

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one (CID 11976631) is (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is Cc1ccc(/C=C2/SC(N3CCN(c4ccccc4)CC3)=NC2=O)cc1.
What is the InChIKey of (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is LNJLCLHKIIQKGP-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-16-7-9-17(10-8-16)15-19-20(25)22-21(26-19)24-13-11-23(12-14-24)18-5-3-2-4-6-18/h2-10,15H,11-14H2,1H3/b19-15+.
What are the key properties of (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 363.49 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 11976631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).