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

C16H16F3N3OS — CID 72836854

IUPAC(5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(C(F)(F)F)cc3)S2)CC1
InChIInChI=1S/C16H16F3N3OS/c1-21-6-8-22(9-7-21)15-20-14(23)13(24-15)10-11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3/b13-10-
InChIKeyJFVOPOBQIYPMTK-RAXLEYEMSA-N
MW355.39 g/mol
LogP2.92
Rot. Bonds1

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

(5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one (PubChem CID 72836854) has the molecular formula C16H16F3N3OS and a molecular weight of 355.39 g/mol. Its IUPAC name is (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
PubChem CID72836854
Molecular FormulaC16H16F3N3OS
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name(5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C/c3ccc(C(F)(F)F)cc3)S2)CC1
InChIInChI=1S/C16H16F3N3OS/c1-21-6-8-22(9-7-21)15-20-14(23)13(24-15)10-11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3/b13-10-
InChIKeyJFVOPOBQIYPMTK-RAXLEYEMSA-N
XLogP2.92
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.92
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)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one (CID 72836854) is (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3ccc(C(F)(F)F)cc3)S2)CC1.
What is the InChIKey of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
The InChIKey is JFVOPOBQIYPMTK-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H16F3N3OS/c1-21-6-8-22(9-7-21)15-20-14(23)13(24-15)10-11-2-4-12(5-3-11)16(17,18)19/h2-5,10H,6-9H2,1H3/b13-10-.
What are the key properties of (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one has a molecular weight of 355.39 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-methylpiperazin-1-yl)-5-[[4-(trifluoromethyl)phenyl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 72836854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).