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

C15H15BrN2OS — CID 1100717

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2OS/c16-12-6-4-11(5-7-12)10-13-14(19)17-15(20-13)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2/b13-10+
InChIKeyQPDCUEASNOXEPJ-JLHYYAGUSA-N
MW351.27 g/mol
LogP3.91
Rot. Bonds1

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

(5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 1100717) has the molecular formula C15H15BrN2OS and a molecular weight of 351.27 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID1100717
Molecular FormulaC15H15BrN2OS
Molecular Weight351.27 g/mol
Exact Mass350.01
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Br)cc1
InChIInChI=1S/C15H15BrN2OS/c16-12-6-4-11(5-7-12)10-13-14(19)17-15(20-13)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2/b13-10+
InChIKeyQPDCUEASNOXEPJ-JLHYYAGUSA-N
XLogP3.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 1100717) is (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Br)cc1.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is QPDCUEASNOXEPJ-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H15BrN2OS/c16-12-6-4-11(5-7-12)10-13-14(19)17-15(20-13)18-8-2-1-3-9-18/h4-7,10H,1-3,8-9H2/b13-10+.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 351.27 g/mol, XLogP of 3.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 1100717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).