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

C23H33N3OS — CID 72836859

IUPAC(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)S2)CC1
InChIInChI=1S/C23H33N3OS/c1-22(2,3)17-12-16(13-18(15-17)23(4,5)6)14-19-20(27)24-21(28-19)26-10-8-25(7)9-11-26/h12-15H,8-11H2,1-7H3/b19-14-
InChIKeyUWWASVHVWAWYRH-RGEXLXHISA-N
MW399.60 g/mol
LogP4.50
Rot. Bonds1

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

(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 72836859) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID72836859
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)S2)CC1
InChIInChI=1S/C23H33N3OS/c1-22(2,3)17-12-16(13-18(15-17)23(4,5)6)14-19-20(27)24-21(28-19)26-10-8-25(7)9-11-26/h12-15H,8-11H2,1-7H3/b19-14-
InChIKeyUWWASVHVWAWYRH-RGEXLXHISA-N
XLogP4.50
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.50
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'}

Analyze (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one with MolForge

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Related Compounds

5-(4-Methyl-benzylidene)-2-piperidin-1-yl-thiazol-4-one
CID 691921
(E)-5-(4-(tert-butyl)benzylidene)-2-(pyrrolidin-1-yl)thiazol-4(5H)-one
CID 695469
Monosubstituted aryl-Me ATX inhibitor 10
CID 72836854
Monosubstituted aryl-Me ATX inhibitor 9
CID 91899662
Disubstituted aryl-Me ATX inhibitor 1
CID 72836855
Monosubstituted aryl-Me ATX inhibitor 7
CID 72836853
Monosubstituted aryl-Me ATX inhibitor 2
CID 5405945
(5Z)-5-[(4-methylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 701668
(Z)-5-benzylidene-2-(4-methylpiperazin-1-yl)thiazol-4(5H)-one
CID 1927383
5-(4-ethylbenzylidene)-2-(1-piperidinyl)-1,3-thiazol-4(5H)-one
CID 691838
5-[(4-Tert-butylphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 2878156
(5E)-5-[(4-methylphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 691920

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 72836859) is (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)S2)CC1.
What is the InChIKey of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is UWWASVHVWAWYRH-RGEXLXHISA-N. The full InChI is InChI=1S/C23H33N3OS/c1-22(2,3)17-12-16(13-18(15-17)23(4,5)6)14-19-20(27)24-21(28-19)26-10-8-25(7)9-11-26/h12-15H,8-11H2,1-7H3/b19-14-.
What are the key properties of (5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5Z)-5-[(3,5-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 399.60 g/mol, XLogP of 4.50, 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-ditert-butylphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 72836859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).