[2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone

C36H8F8N6O2S4 — CID 169314003

IUPAC[2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
SMILESO=C(c1nc2cc3cc4sc(-c5nc6cc7cc8sc(C(=O)c9c(F)c(F)nc(F)c9F)nc8cc7cc6s5)nc4cc3cc2s1)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C36H8F8N6O2S4/c37-23-21(24(38)30(42)49-29(23)41)27(51)33-45-13-1-9-7-19-15(3-11(9)5-17(13)53-33)47-35(55-19)36-48-16-4-12-6-18-14(2-10(12)8-20(16)56-36)46-34(54-18)28(52)22-25(39)31(43)50-32(44)26(22)40/h1-8H
InChIKeyFEXWNLZMWGOXHF-UHFFFAOYSA-N
MW836.75 g/mol
LogP10.46
Rot. Bonds5

About [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone

[2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone (PubChem CID 169314003) has the molecular formula C36H8F8N6O2S4 and a molecular weight of 836.75 g/mol. Its IUPAC name is [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone.

Molecular Properties

Compound Name[2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
PubChem CID169314003
Molecular FormulaC36H8F8N6O2S4
Molecular Weight836.75 g/mol
Exact Mass835.95
IUPAC Name[2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone
SMILESO=C(c1nc2cc3cc4sc(-c5nc6cc7cc8sc(C(=O)c9c(F)c(F)nc(F)c9F)nc8cc7cc6s5)nc4cc3cc2s1)c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C36H8F8N6O2S4/c37-23-21(24(38)30(42)49-29(23)41)27(51)33-45-13-1-9-7-19-15(3-11(9)5-17(13)53-33)47-35(55-19)36-48-16-4-12-6-18-14(2-10(12)8-20(16)56-36)46-34(54-18)28(52)22-25(39)31(43)50-32(44)26(22)40/h1-8H
InChIKeyFEXWNLZMWGOXHF-UHFFFAOYSA-N
XLogP10.46
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.75
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
The IUPAC name of [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone (CID 169314003) is [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone.
What is the SMILES notation for [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
The canonical SMILES for [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone is O=C(c1nc2cc3cc4sc(-c5nc6cc7cc8sc(C(=O)c9c(F)c(F)nc(F)c9F)nc8cc7cc6s5)nc4cc3cc2s1)c1c(F)c(F)nc(F)c1F.
What is the InChIKey of [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
The InChIKey is FEXWNLZMWGOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H8F8N6O2S4/c37-23-21(24(38)30(42)49-29(23)41)27(51)33-45-13-1-9-7-19-15(3-11(9)5-17(13)53-33)47-35(55-19)36-48-16-4-12-6-18-14(2-10(12)8-20(16)56-36)46-34(54-18)28(52)22-25(39)31(43)50-32(44)26(22)40/h1-8H.
What are the key properties of [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone?
[2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone has a molecular weight of 836.75 g/mol, XLogP of 10.46, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-(2,3,5,6-tetrafluoropyridine-4-carbonyl)-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-2-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-(2,3,5,6-tetrafluoro-4-pyridinyl)methanone is sourced from PubChem (CID 169314003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).