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

C14H16N2OS2 — CID 701622

IUPAC(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C14H16N2OS2/c1-10-5-8-18-11(10)9-12-13(17)15-14(19-12)16-6-3-2-4-7-16/h5,8-9H,2-4,6-7H2,1H3/b12-9+
InChIKeyKUIBNELVDWITNF-FMIVXFBMSA-N
MW292.43 g/mol
LogP3.51
Rot. Bonds1

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

(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 701622) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID701622
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1/SC(N2CCCCC2)=NC1=O
InChIInChI=1S/C14H16N2OS2/c1-10-5-8-18-11(10)9-12-13(17)15-14(19-12)16-6-3-2-4-7-16/h5,8-9H,2-4,6-7H2,1H3/b12-9+
InChIKeyKUIBNELVDWITNF-FMIVXFBMSA-N
XLogP3.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.51
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-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 701622) is (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is Cc1ccsc1/C=C1/SC(N2CCCCC2)=NC1=O.
What is the InChIKey of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is KUIBNELVDWITNF-FMIVXFBMSA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-10-5-8-18-11(10)9-12-13(17)15-14(19-12)16-6-3-2-4-7-16/h5,8-9H,2-4,6-7H2,1H3/b12-9+.
What are the key properties of (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 292.43 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methylthiophen-2-yl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 701622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).