[6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite

C41H17ClF4IN7O10S2 — CID 156811627

About [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite

[6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite (PubChem CID 156811627) has the molecular formula C41H17ClF4IN7O10S2 and a molecular weight of 1070.11 g/mol. Its IUPAC name is [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite.

Molecular Properties

• Compound Name: [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite
• PubChem CID: 156811627
• Molecular Formula: C41H17ClF4IN7O10S2
• Molecular Weight: 1070.11 g/mol
• Exact Mass: 1068.91
• IUPAC Name: [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite
• SMILES: COc1ccnc2c(=O)n(-c3nc4ccc(Oc5cc(-c6cc(OI)c7oc(=O)n(-c8nc9ccc(Oc%10cncc(C(F)(F)F)c%10)cc9s8)c(=O)c7n6)c(F)cc5Cl)cc4s3)c(=O)oc12
• InChI: InChI=1S/C41H17ClF4IN7O10S2/c1-59-26-6-7-49-31-33(26)62-39(57)53(35(31)55)37-51-24-5-3-18(10-30(24)66-37)61-27-11-20(22(43)12-21(27)42)25-13-28(64-47)34-32(50-25)36(56)54(40(58)63-34)38-52-23-4-2-17(9-29(23)65-38)60-19-8-16(14-48-15-19)41(44,45)46/h2-15H,1H3
• InChIKey: JTUYKQAUCXXPLR-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 205.79 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.11
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite?

The IUPAC name of [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite (CID 156811627) is [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite.

What is the SMILES notation for [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite?

The canonical SMILES for [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite is COc1ccnc2c(=O)n(-c3nc4ccc(Oc5cc(-c6cc(OI)c7oc(=O)n(-c8nc9ccc(Oc%10cncc(C(F)(F)F)c%10)cc9s8)c(=O)c7n6)c(F)cc5Cl)cc4s3)c(=O)oc12.

What is the InChIKey of [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite?

The InChIKey is JTUYKQAUCXXPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H17ClF4IN7O10S2/c1-59-26-6-7-49-31-33(26)62-39(57)53(35(31)55)37-51-24-5-3-18(10-30(24)66-37)61-27-11-20(22(43)12-21(27)42)25-13-28(64-47)34-32(50-25)36(56)54(40(58)63-34)38-52-23-4-2-17(9-29(23)65-38)60-19-8-16(14-48-15-19)41(44,45)46/h2-15H,1H3.

What are the key properties of [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite?

[6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite has a molecular weight of 1070.11 g/mol, XLogP of 9.41, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-chloro-2-fluoro-5-[[2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)-1,3-benzothiazol-6-yl]oxy]phenyl]-2,4-dioxo-3-[6-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-1,3-benzothiazol-2-yl]pyrido[2,3-e][1,3]oxazin-8-yl] hypoiodite is sourced from PubChem (CID 156811627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).