(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

C21H14FN3O2S — CID 2000710

IUPAC(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2s/c(=C/C=C/c3ccccc3)c(=O)n2nc1Cc1ccc(F)cc1
InChIInChI=1S/C21H14FN3O2S/c22-16-11-9-15(10-12-16)13-17-19(26)23-21-25(24-17)20(27)18(28-21)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2/b7-4+,18-8+
InChIKeyWFEVBVZZZXMEAH-FLGOTCTISA-N
MW391.43 g/mol
LogP2.45
Rot. Bonds4

About (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione

(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (PubChem CID 2000710) has the molecular formula C21H14FN3O2S and a molecular weight of 391.43 g/mol. Its IUPAC name is (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.

Molecular Properties

Compound Name(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
PubChem CID2000710
Molecular FormulaC21H14FN3O2S
Molecular Weight391.43 g/mol
Exact Mass391.08
IUPAC Name(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione
SMILESO=c1nc2s/c(=C/C=C/c3ccccc3)c(=O)n2nc1Cc1ccc(F)cc1
InChIInChI=1S/C21H14FN3O2S/c22-16-11-9-15(10-12-16)13-17-19(26)23-21-25(24-17)20(27)18(28-21)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2/b7-4+,18-8+
InChIKeyWFEVBVZZZXMEAH-FLGOTCTISA-N
XLogP2.45
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The IUPAC name of (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione (CID 2000710) is (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione.
What is the SMILES notation for (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The canonical SMILES for (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is O=c1nc2s/c(=C/C=C/c3ccccc3)c(=O)n2nc1Cc1ccc(F)cc1.
What is the InChIKey of (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
The InChIKey is WFEVBVZZZXMEAH-FLGOTCTISA-N. The full InChI is InChI=1S/C21H14FN3O2S/c22-16-11-9-15(10-12-16)13-17-19(26)23-21-25(24-17)20(27)18(28-21)8-4-7-14-5-2-1-3-6-14/h1-12H,13H2/b7-4+,18-8+.
What are the key properties of (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione?
(2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione has a molecular weight of 391.43 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-6-[(4-fluorophenyl)methyl]-2-[(E)-3-phenylprop-2-enylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazine-3,7-dione is sourced from PubChem (CID 2000710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).