(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C21H16FN3O2S — CID 34314040

IUPAC(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H16FN3O2S/c1-2-27-17-10-5-15(6-11-17)13-18-20(26)25-21(28-18)23-19(24-25)12-7-14-3-8-16(22)9-4-14/h3-13H,2H2,1H3/b12-7+,18-13-
InChIKeyGKODBSCUZNHMAR-LKZNJTCTSA-N
MW393.44 g/mol
LogP3.41
Rot. Bonds5

About (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 34314040) has the molecular formula C21H16FN3O2S and a molecular weight of 393.44 g/mol. Its IUPAC name is (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

Compound Name(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
PubChem CID34314040
Molecular FormulaC21H16FN3O2S
Molecular Weight393.44 g/mol
Exact Mass393.09
IUPAC Name(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
SMILESCCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1
InChIInChI=1S/C21H16FN3O2S/c1-2-27-17-10-5-15(6-11-17)13-18-20(26)25-21(28-18)23-19(24-25)12-7-14-3-8-16(22)9-4-14/h3-13H,2H2,1H3/b12-7+,18-13-
InChIKeyGKODBSCUZNHMAR-LKZNJTCTSA-N
XLogP3.41
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The IUPAC name of (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 34314040) is (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.
What is the SMILES notation for (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The canonical SMILES for (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1.
What is the InChIKey of (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
The InChIKey is GKODBSCUZNHMAR-LKZNJTCTSA-N. The full InChI is InChI=1S/C21H16FN3O2S/c1-2-27-17-10-5-15(6-11-17)13-18-20(26)25-21(28-18)23-19(24-25)12-7-14-3-8-16(22)9-4-14/h3-13H,2H2,1H3/b12-7+,18-13-.
What are the key properties of (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 393.44 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4-ethoxyphenyl)methylidene]-2-[(E)-2-(4-fluorophenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 34314040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).