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

C21H19ClN2O2S — CID 51065871

IUPAC(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Oc2ccccc2)cc1Cl
InChIInChI=1S/C21H19ClN2O2S/c22-18-14-17(26-16-7-3-1-4-8-16)10-9-15(18)13-19-20(25)23-21(27-19)24-11-5-2-6-12-24/h1,3-4,7-10,13-14H,2,5-6,11-12H2/b19-13+
InChIKeyRFSGVSAVFZKBNK-CPNJWEJPSA-N
MW398.92 g/mol
LogP5.59
Rot. Bonds3

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

(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 51065871) has the molecular formula C21H19ClN2O2S and a molecular weight of 398.92 g/mol. Its IUPAC name is (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID51065871
Molecular FormulaC21H19ClN2O2S
Molecular Weight398.92 g/mol
Exact Mass398.09
IUPAC Name(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Oc2ccccc2)cc1Cl
InChIInChI=1S/C21H19ClN2O2S/c22-18-14-17(26-16-7-3-1-4-8-16)10-9-15(18)13-19-20(25)23-21(27-19)24-11-5-2-6-12-24/h1,3-4,7-10,13-14H,2,5-6,11-12H2/b19-13+
InChIKeyRFSGVSAVFZKBNK-CPNJWEJPSA-N
XLogP5.59
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.92
LogP ≤ 55.59
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-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 51065871) is (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(Oc2ccccc2)cc1Cl.
What is the InChIKey of (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is RFSGVSAVFZKBNK-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H19ClN2O2S/c22-18-14-17(26-16-7-3-1-4-8-16)10-9-15(18)13-19-20(25)23-21(27-19)24-11-5-2-6-12-24/h1,3-4,7-10,13-14H,2,5-6,11-12H2/b19-13+.
What are the key properties of (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 398.92 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2-chloro-4-phenoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 51065871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).