5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one

C14H13F5N2OS3 — CID 87686596

IUPAC5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCSCC2)SC1=Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C14H13F5N2OS3/c15-25(16,17,18,19)11-3-1-10(2-4-11)9-12-13(22)20-14(24-12)21-5-7-23-8-6-21/h1-4,9H,5-8H2
InChIKeyWRKUWCJOTQIJKV-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.36
Rot. Bonds2

About 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one

5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one (PubChem CID 87686596) has the molecular formula C14H13F5N2OS3 and a molecular weight of 416.46 g/mol. Its IUPAC name is 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
PubChem CID87686596
Molecular FormulaC14H13F5N2OS3
Molecular Weight416.46 g/mol
Exact Mass416.01
IUPAC Name5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one
SMILESO=C1N=C(N2CCSCC2)SC1=Cc1ccc(S(F)(F)(F)(F)F)cc1
InChIInChI=1S/C14H13F5N2OS3/c15-25(16,17,18,19)11-3-1-10(2-4-11)9-12-13(22)20-14(24-12)21-5-7-23-8-6-21/h1-4,9H,5-8H2
InChIKeyWRKUWCJOTQIJKV-UHFFFAOYSA-N
XLogP5.36
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.36
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-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69013145
(5E)-5-[(4-fluorophenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 17129549
(5E)-2-(azepan-1-yl)-5-[(4-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 695230
(5E)-5-(pyridin-4-ylmethylidene)-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 17045298
5-[(4-methylphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 4126226
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(4-methylphenyl)methylidene]-2-(4-methylpiperidin-1-yl)-1,3-thiazol-4-one
CID 2878422
2-(4-ethylpiperazin-1-yl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazol-4-one
CID 3900496
(5E)-2-(4-ethylpiperazin-1-yl)-5-[(4-methylphenyl)methylidene]-1,3-thiazol-4-one
CID 2185036

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one (CID 87686596) is 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one is O=C1N=C(N2CCSCC2)SC1=Cc1ccc(S(F)(F)(F)(F)F)cc1.
What is the InChIKey of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
The InChIKey is WRKUWCJOTQIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F5N2OS3/c15-25(16,17,18,19)11-3-1-10(2-4-11)9-12-13(22)20-14(24-12)21-5-7-23-8-6-21/h1-4,9H,5-8H2.
What are the key properties of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one?
5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one has a molecular weight of 416.46 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylidene]-2-thiomorpholin-4-yl-1,3-thiazol-4-one is sourced from PubChem (CID 87686596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).