2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile

C32H6F8N6O2S2 — CID 169314188

IUPAC2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(-c2cnc(-c3nc4cc5cc6oc(-c7ncc(-c8c(F)c(F)c(C#N)c(F)c8F)s7)nc6cc5cc4o3)s2)c(F)c1F
InChIInChI=1S/C32H6F8N6O2S2/c1-42-28-26(39)24(37)19(25(38)27(28)40)17-8-44-32(50-17)30-46-13-3-10-4-14-12(2-9(10)5-15(13)48-30)45-29(47-14)31-43-7-16(49-31)18-22(35)20(33)11(6-41)21(34)23(18)36/h2-5,7-8H
InChIKeyAWNFZVXSALIBCF-UHFFFAOYSA-N
MW722.56 g/mol
LogP10.24
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile

2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile (PubChem CID 169314188) has the molecular formula C32H6F8N6O2S2 and a molecular weight of 722.56 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile
PubChem CID169314188
Molecular FormulaC32H6F8N6O2S2
Molecular Weight722.56 g/mol
Exact Mass721.99
IUPAC Name2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(-c2cnc(-c3nc4cc5cc6oc(-c7ncc(-c8c(F)c(F)c(C#N)c(F)c8F)s7)nc6cc5cc4o3)s2)c(F)c1F
InChIInChI=1S/C32H6F8N6O2S2/c1-42-28-26(39)24(37)19(25(38)27(28)40)17-8-44-32(50-17)30-46-13-3-10-4-14-12(2-9(10)5-15(13)48-30)45-29(47-14)31-43-7-16(49-31)18-22(35)20(33)11(6-41)21(34)23(18)36/h2-5,7-8H
InChIKeyAWNFZVXSALIBCF-UHFFFAOYSA-N
XLogP10.24
TPSA105.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.56
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile (CID 169314188) is 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile is [C-]#[N+]c1c(F)c(F)c(-c2cnc(-c3nc4cc5cc6oc(-c7ncc(-c8c(F)c(F)c(C#N)c(F)c8F)s7)nc6cc5cc4o3)s2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile?
The InChIKey is AWNFZVXSALIBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H6F8N6O2S2/c1-42-28-26(39)24(37)19(25(38)27(28)40)17-8-44-32(50-17)30-46-13-3-10-4-14-12(2-9(10)5-15(13)48-30)45-29(47-14)31-43-7-16(49-31)18-22(35)20(33)11(6-41)21(34)23(18)36/h2-5,7-8H.
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile?
2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile has a molecular weight of 722.56 g/mol, XLogP of 10.24, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-[2-[5-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-2-yl]-[1,3]benzoxazolo[6,5-f][1,3]benzoxazol-7-yl]-1,3-thiazol-5-yl]benzonitrile is sourced from PubChem (CID 169314188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).