3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide

C22H20FN5O3S — CID 123320888

IUPAC3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide
SMILESCOc1cc(C=C2OCCN3C2=NS(=O)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H20FN5O3S/c1-15-13-26(14-24-15)19-8-3-16(11-20(19)30-2)12-21-22-25-32(29)28(27(22)9-10-31-21)18-6-4-17(23)5-7-18/h3-8,11-14H,9-10H2,1-2H3
InChIKeySWTLUFBRDKSJOM-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.41
Rot. Bonds4

About 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide

3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide (PubChem CID 123320888) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide
PubChem CID123320888
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide
SMILESCOc1cc(C=C2OCCN3C2=NS(=O)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H20FN5O3S/c1-15-13-26(14-24-15)19-8-3-16(11-20(19)30-2)12-21-22-25-32(29)28(27(22)9-10-31-21)18-6-4-17(23)5-7-18/h3-8,11-14H,9-10H2,1-2H3
InChIKeySWTLUFBRDKSJOM-UHFFFAOYSA-N
XLogP3.41
TPSA72.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-6,7-dihydro-2H-[1,4]oxazino[4,3-b][1,2,4]triazin-3-one
CID 75171422
(10Z)-5-[(4-fluorophenyl)methyl]-10-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3,7,8-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazepin-4-one
CID 143987623
4-(4-fluorophenyl)-4-(hydroxymethyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-3H-pyrimido[2,1-c][1,4]oxazin-2-one
CID 74394683
1-[(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3,4,6,7-tetrahydro-[1,4]oxazino[3,4-c][1,2,4]oxadiazin-3-yl]ethanol
CID 25143067
[(8Z)-3-(2,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 58476385
ethane;(6Z)-N-(4-fluoroanilino)sulfanyl-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydro-1,4-oxazin-5-amine
CID 143987768
(8E)-3-(3,4-difluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazine
CID 58476528
[(8Z)-3-(3-fluoro-5-methylphenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,4]oxadiazolo[3,4-c][1,4]oxazin-3-yl]methanol
CID 90242855
(8E)-3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-2,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine
CID 67678911
(3S,7Z)-3-(4-fluorophenyl)-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-4,5-dihydro-3aH-pyrano[3,4-c][1,2]oxazole
CID 25143879
4-[(1S)-1-(2,6-difluoro-3-pyridinyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]morpholin-3-one
CID 69007146
(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,7-dihydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-7,8-dihydro-6H-pyrido[1,2-b][1,2,4]triazine;(9Z)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-6,7-dihydro-[1,4]oxazino[4,3-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-methyl-7,8-dihydro-6H-pyrido[1,2-b][1,2,4]triazine;(9E)-4-(4-fluorophenyl)-9-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-methyl-7,8-dihydro-6H-pyrido[1,2-b][1,2,4]triazine
CID 157308567

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide?
The IUPAC name of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide (CID 123320888) is 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide.
What is the SMILES notation for 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide?
The canonical SMILES for 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide is COc1cc(C=C2OCCN3C2=NS(=O)N3c2ccc(F)cc2)ccc1-n1cnc(C)c1.
What is the InChIKey of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide?
The InChIKey is SWTLUFBRDKSJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-15-13-26(14-24-15)19-8-3-16(11-20(19)30-2)12-21-22-25-32(29)28(27(22)9-10-31-21)18-6-4-17(23)5-7-18/h3-8,11-14H,9-10H2,1-2H3.
What are the key properties of 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide?
3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide has a molecular weight of 453.50 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-8-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6-dihydro-[1,2,3,5]thiatriazolo[4,3-c][1,4]oxazine 2-oxide is sourced from PubChem (CID 123320888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).