2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C21H16FN3O3S — CID 4987603

IUPAC2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCOc1ccccc1C=c1sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C21H16FN3O3S/c1-2-28-17-6-4-3-5-14(17)12-18-20(27)25-21(29-18)23-19(26)16(24-25)11-13-7-9-15(22)10-8-13/h3-10,12H,2,11H2,1H3
InChIKeyGHUJWFYCVJAXQC-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.19
Rot. Bonds5

About 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 4987603) has the molecular formula C21H16FN3O3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID4987603
Molecular FormulaC21H16FN3O3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESCCOc1ccccc1C=c1sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O
InChIInChI=1S/C21H16FN3O3S/c1-2-28-17-6-4-3-5-14(17)12-18-20(27)25-21(29-18)23-19(26)16(24-25)11-13-7-9-15(22)10-8-13/h3-10,12H,2,11H2,1H3
InChIKeyGHUJWFYCVJAXQC-UHFFFAOYSA-N
XLogP2.19
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_H(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 4987603) is 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is CCOc1ccccc1C=c1sc2nc(=O)c(Cc3ccc(F)cc3)nn2c1=O.
What is the InChIKey of 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is GHUJWFYCVJAXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3S/c1-2-28-17-6-4-3-5-14(17)12-18-20(27)25-21(29-18)23-19(26)16(24-25)11-13-7-9-15(22)10-8-13/h3-10,12H,2,11H2,1H3.
What are the key properties of 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 409.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethoxyphenyl)methylidene]-6-[(4-fluorophenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 4987603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).