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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Related Compounds

5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012133
(5Z)-5-[(4-methylphenyl)methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69012130
5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 87686596
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
(5Z)-5-[[3-[(Z)-(4-oxo-2-piperidin-1-yl-1,3-thiazol-5-ylidene)methyl]phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230258
5-benzylidene-2-[4-(2-nitrophenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 2906042
3-[4-(5-benzylidene-4-oxo-1,3-thiazol-2-yl)piperazin-1-yl]propanenitrile
CID 3135992
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
5-[(3-chlorophenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 4554214
2-(4-benzylpiperazin-1-yl)-5-(pyridin-4-ylmethylidene)-1,3-thiazol-4-one
CID 71965517
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
N-[4-[[4-oxo-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-5-ylidene]methyl]phenyl]acetamide
CID 71950890

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).