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

C15H16FN3OS — CID 5405944

IUPAC(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C\c3cccc(F)c3)S2)CC1
InChIInChI=1S/C15H16FN3OS/c1-18-5-7-19(8-6-18)15-17-14(20)13(21-15)10-11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3/b13-10+
InChIKeyAXNKAHSGCQZNIK-JLHYYAGUSA-N
MW305.38 g/mol
LogP2.04
Rot. Bonds1

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

(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 5405944) has the molecular formula C15H16FN3OS and a molecular weight of 305.38 g/mol. Its IUPAC name is (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
PubChem CID5405944
Molecular FormulaC15H16FN3OS
Molecular Weight305.38 g/mol
Exact Mass305.10
IUPAC Name(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)/C(=C\c3cccc(F)c3)S2)CC1
InChIInChI=1S/C15H16FN3OS/c1-18-5-7-19(8-6-18)15-17-14(20)13(21-15)10-11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3/b13-10+
InChIKeyAXNKAHSGCQZNIK-JLHYYAGUSA-N
XLogP2.04
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.04
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 (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 5405944) is (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C\c3cccc(F)c3)S2)CC1.
What is the InChIKey of (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
The InChIKey is AXNKAHSGCQZNIK-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H16FN3OS/c1-18-5-7-19(8-6-18)15-17-14(20)13(21-15)10-11-3-2-4-12(16)9-11/h2-4,9-10H,5-8H2,1H3/b13-10+.
What are the key properties of (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 305.38 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 5405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).