(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane

C99H93F11N24O8S3Si — CID 159446200

About (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane

(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane (PubChem CID 159446200) has the molecular formula C99H93F11N24O8S3Si and a molecular weight of 2080.26 g/mol. Its IUPAC name is (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane.

Molecular Properties

• Compound Name: (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane
• PubChem CID: 159446200
• Molecular Formula: C99H93F11N24O8S3Si
• Molecular Weight: 2080.26 g/mol
• Exact Mass: 2078.64
• IUPAC Name: (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane
• SMILES: Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3ocnc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(OS(F)(F)(F)(F)F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(S(F)(F)(F)(F)F)cc3)c3cnsc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc([Si](C)(C)C)cc3)c3ocnc23)cn1
• InChI: InChI=1S/C27H30N6O2Si.C24H21F5N6O3S.C24H21F5N6OS2.C24H21FN6O2/c1-19-16-31(17-29-19)23-10-5-20(26-25(23)30-18-35-26)15-24-27-28-11-12-32(33(27)13-14-34-24)21-6-8-22(9-7-21)36(2,3)4;1-16-14-33(15-31-16)21-7-2-17(20-13-32-37-23(20)21)12-22-24-30-8-9-34(35(24)10-11-36-22)18-3-5-19(6-4-18)38-39(25,26,27,28)29;1-16-14-33(15-31-16)21-7-2-17(20-13-32-37-23(20)21)12-22-24-30-8-9-34(35(24)10-11-36-22)18-3-5-19(6-4-18)38(25,26,27,28)29;1-16-13-29(14-27-16)20-7-2-17(23-22(20)28-15-33-23)12-21-24-26-8-9-30(31(24)10-11-32-21)19-5-3-18(25)4-6-19/h5-10,15-18H,11-14H2,1-4H3;2-7,12-15H,8-11H2,1H3;2-7,12-15H,8-11H2,1H3;2-7,12-15H,8-11H2,1H3/b24-15-;2*22-12-;21-12-
• InChIKey: LSUGHZOXNLAKQT-LDPZEWFMSA-N
• XLogP: 21.72
• TPSA: 283.77 Ų
• H-Bond Acceptors: 33
• Rotatable Bonds: 16
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2080.26
LogP ≤ 5	21.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane?

The IUPAC name of (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane (CID 159446200) is (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane.

What is the SMILES notation for (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane?

The canonical SMILES for (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane is Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(F)cc3)c3ocnc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(OS(F)(F)(F)(F)F)cc3)c3cnoc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc(S(F)(F)(F)(F)F)cc3)c3cnsc23)cn1.Cc1cn(-c2ccc(/C=C3\OCCN4C3=NCCN4c3ccc([Si](C)(C)C)cc3)c3ocnc23)cn1.

What is the InChIKey of (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane?

The InChIKey is LSUGHZOXNLAKQT-LDPZEWFMSA-N. The full InChI is InChI=1S/C27H30N6O2Si.C24H21F5N6O3S.C24H21F5N6OS2.C24H21FN6O2/c1-19-16-31(17-29-19)23-10-5-20(26-25(23)30-18-35-26)15-24-27-28-11-12-32(33(27)13-14-34-24)21-6-8-22(9-7-21)36(2,3)4;1-16-14-33(15-31-16)21-7-2-17(20-13-32-37-23(20)21)12-22-24-30-8-9-34(35(24)10-11-36-22)18-3-5-19(6-4-18)38-39(25,26,27,28)29;1-16-14-33(15-31-16)21-7-2-17(20-13-32-37-23(20)21)12-22-24-30-8-9-34(35(24)10-11-36-22)18-3-5-19(6-4-18)38(25,26,27,28)29;1-16-13-29(14-27-16)20-7-2-17(23-22(20)28-15-33-23)12-21-24-26-8-9-30(31(24)10-11-32-21)19-5-3-18(25)4-6-19/h5-10,15-18H,11-14H2,1-4H3;2-7,12-15H,8-11H2,1H3;2-7,12-15H,8-11H2,1H3;2-7,12-15H,8-11H2,1H3/b24-15-;2*22-12-;21-12-.

What are the key properties of (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane?

(9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane has a molecular weight of 2080.26 g/mol, XLogP of 21.72, 16 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (9Z)-4-(4-fluorophenyl)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazine;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzothiazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]-λ6-sulfane;pentafluoro-[4-[(9Z)-9-[[7-(4-methylimidazol-1-yl)-1,2-benzoxazol-4-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenoxy]-λ6-sulfane;trimethyl-[4-[(9Z)-9-[[4-(4-methylimidazol-1-yl)-1,3-benzoxazol-7-yl]methylidene]-2,3,6,7-tetrahydro-[1,4]oxazino[4,3-b][1,2,4]triazin-4-yl]phenyl]silane is sourced from PubChem (CID 159446200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).