3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide

C22H18FN5O5S — CID 75171498

IUPAC3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide
SMILESCc1cn(-c2ccc(C=C3OCCN4C3=NS(=O)(=O)N4c3ccc(F)cc3)c3c2OCO3)cn1
InChIInChI=1S/C22H18FN5O5S/c1-14-11-26(12-24-14)18-7-2-15(20-21(18)33-13-32-20)10-19-22-25-34(29,30)28(27(22)8-9-31-19)17-5-3-16(23)4-6-17/h2-7,10-12H,8-9,13H2,1H3
InChIKeyPHFHUVQFRWTNTB-UHFFFAOYSA-N
MW483.48 g/mol
LogP2.80
Rot. Bonds3

About 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide

3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide (PubChem CID 75171498) has the molecular formula C22H18FN5O5S and a molecular weight of 483.48 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide
PubChem CID75171498
Molecular FormulaC22H18FN5O5S
Molecular Weight483.48 g/mol
Exact Mass483.10
IUPAC Name3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide
SMILESCc1cn(-c2ccc(C=C3OCCN4C3=NS(=O)(=O)N4c3ccc(F)cc3)c3c2OCO3)cn1
InChIInChI=1S/C22H18FN5O5S/c1-14-11-26(12-24-14)18-7-2-15(20-21(18)33-13-32-20)10-19-22-25-34(29,30)28(27(22)8-9-31-19)17-5-3-16(23)4-6-17/h2-7,10-12H,8-9,13H2,1H3
InChIKeyPHFHUVQFRWTNTB-UHFFFAOYSA-N
XLogP2.80
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide?
The IUPAC name of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide (CID 75171498) is 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide?
The canonical SMILES for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide is Cc1cn(-c2ccc(C=C3OCCN4C3=NS(=O)(=O)N4c3ccc(F)cc3)c3c2OCO3)cn1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide?
The InChIKey is PHFHUVQFRWTNTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O5S/c1-14-11-26(12-24-14)18-7-2-15(20-21(18)33-13-32-20)10-19-22-25-34(29,30)28(27(22)8-9-31-19)17-5-3-16(23)4-6-17/h2-7,10-12H,8-9,13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide?
3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide has a molecular weight of 483.48 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[[7-(4-methylimidazol-1-yl)-1,3-benzodioxol-4-yl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2,2-dioxide is sourced from PubChem (CID 75171498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).