5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one

C14H14N2OS2 — CID 69013145

IUPAC5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCSCC2)SC1=Cc1ccccc1
InChIInChI=1S/C14H14N2OS2/c17-13-12(10-11-4-2-1-3-5-11)19-14(15-13)16-6-8-18-9-7-16/h1-5,10H,6-9H2
InChIKeyNKRKXQIZJYLCJC-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.71
Rot. Bonds1

About 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one

5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one (PubChem CID 69013145) has the molecular formula C14H14N2OS2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
PubChem CID69013145
Molecular FormulaC14H14N2OS2
Molecular Weight290.41 g/mol
Exact Mass290.05
IUPAC Name5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCSCC2)SC1=Cc1ccccc1
InChIInChI=1S/C14H14N2OS2/c17-13-12(10-11-4-2-1-3-5-11)19-14(15-13)16-6-8-18-9-7-16/h1-5,10H,6-9H2
InChIKeyNKRKXQIZJYLCJC-UHFFFAOYSA-N
XLogP2.71
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.71
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 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one (CID 69013145) is 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCSCC2)SC1=Cc1ccccc1.
What is the InChIKey of 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is NKRKXQIZJYLCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2OS2/c17-13-12(10-11-4-2-1-3-5-11)19-14(15-13)16-6-8-18-9-7-16/h1-5,10H,6-9H2.
What are the key properties of 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 290.41 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 69013145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).