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

C20H14ClN3O2S — CID 3718970

IUPAC2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1
InChIInChI=1S/C20H14ClN3O2S/c1-2-10-26-16-8-6-13(7-9-16)11-17-19(25)24-20(27-17)22-18(23-24)14-4-3-5-15(21)12-14/h2-9,11-12H,1,10H2
InChIKeySTUNMBYZIAEJDN-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.58
Rot. Bonds5

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

2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 3718970) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID3718970
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESC=CCOc1ccc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1
InChIInChI=1S/C20H14ClN3O2S/c1-2-10-26-16-8-6-13(7-9-16)11-17-19(25)24-20(27-17)22-18(23-24)14-4-3-5-15(21)12-14/h2-9,11-12H,1,10H2
InChIKeySTUNMBYZIAEJDN-UHFFFAOYSA-N
XLogP3.58
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(4-chlorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6259021
(5Z)-2-(4-methoxyphenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6172632
(5Z)-5-[(4-iodophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6318722
(5E)-5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6381609
5-[(4-methylsulfanylphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4284865
(5E)-2-(3-chlorophenyl)-5-[(3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2142893
5-[(2-chloro-6-fluorophenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 4988306
5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 5178244
(5Z)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 2143836
6-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
CID 4688841
2-(3-chlorophenyl)-5-[(3-fluorophenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3721538
(5Z)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-2-(4-prop-2-enoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 6533215

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 3718970) is 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(C=c2sc3nc(-c4cccc(Cl)c4)nn3c2=O)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is STUNMBYZIAEJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-2-10-26-16-8-6-13(7-9-16)11-17-19(25)24-20(27-17)22-18(23-24)14-4-3-5-15(21)12-14/h2-9,11-12H,1,10H2.
What are the key properties of 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 395.87 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-[(4-prop-2-enoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 3718970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).