(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H17N3O2S2 — CID 6381609

IUPAC(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3s/c(=C/c4ccc(SC)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C21H17N3O2S2/c1-3-12-26-16-8-6-15(7-9-16)19-22-21-24(23-19)20(25)18(28-21)13-14-4-10-17(27-2)11-5-14/h3-11,13H,1,12H2,2H3/b18-13+
InChIKeyQNDLWMZLENFFIT-QGOAFFKASA-N
MW407.52 g/mol
LogP3.65
Rot. Bonds6

About (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 6381609) has the molecular formula C21H17N3O2S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID6381609
Molecular FormulaC21H17N3O2S2
Molecular Weight407.52 g/mol
Exact Mass407.08
IUPAC Name(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(-c2nc3s/c(=C/c4ccc(SC)cc4)c(=O)n3n2)cc1
InChIInChI=1S/C21H17N3O2S2/c1-3-12-26-16-8-6-15(7-9-16)19-22-21-24(23-19)20(25)18(28-21)13-14-4-10-17(27-2)11-5-14/h3-11,13H,1,12H2,2H3/b18-13+
InChIKeyQNDLWMZLENFFIT-QGOAFFKASA-N
XLogP3.65
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 6381609) is (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nc3s/c(=C/c4ccc(SC)cc4)c(=O)n3n2)cc1.
What is the InChIKey of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is QNDLWMZLENFFIT-QGOAFFKASA-N. The full InChI is InChI=1S/C21H17N3O2S2/c1-3-12-26-16-8-6-15(7-9-16)19-22-21-24(23-19)20(25)18(28-21)13-14-4-10-17(27-2)11-5-14/h3-11,13H,1,12H2,2H3/b18-13+.
What are the key properties of (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 407.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 6381609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).