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

C32H6F8N6S4 — CID 169314001

IUPAC2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(-c2ncc(-c3nc4cc5cc6sc(-c7cnc(-c8c(F)c(F)c(C#N)c(F)c8F)s7)nc6cc5cc4s3)s2)c(F)c1F
InChIInChI=1S/C32H6F8N6S4/c1-42-28-26(39)24(37)19(25(38)27(28)40)32-44-8-17(50-32)30-46-13-3-10-4-14-12(2-9(10)5-15(13)48-30)45-29(47-14)16-7-43-31(49-16)18-22(35)20(33)11(6-41)21(34)23(18)36/h2-5,7-8H
InChIKeyHLYKDYKNJBHTTC-UHFFFAOYSA-N
MW754.69 g/mol
LogP11.18
Rot. Bonds4

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

2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile (PubChem CID 169314001) has the molecular formula C32H6F8N6S4 and a molecular weight of 754.69 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile
PubChem CID169314001
Molecular FormulaC32H6F8N6S4
Molecular Weight754.69 g/mol
Exact Mass753.94
IUPAC Name2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile
SMILES[C-]#[N+]c1c(F)c(F)c(-c2ncc(-c3nc4cc5cc6sc(-c7cnc(-c8c(F)c(F)c(C#N)c(F)c8F)s7)nc6cc5cc4s3)s2)c(F)c1F
InChIInChI=1S/C32H6F8N6S4/c1-42-28-26(39)24(37)19(25(38)27(28)40)32-44-8-17(50-32)30-46-13-3-10-4-14-12(2-9(10)5-15(13)48-30)45-29(47-14)16-7-43-31(49-16)18-22(35)20(33)11(6-41)21(34)23(18)36/h2-5,7-8H
InChIKeyHLYKDYKNJBHTTC-UHFFFAOYSA-N
XLogP11.18
TPSA79.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.69
LogP ≤ 511.18
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-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile (CID 169314001) is 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile is [C-]#[N+]c1c(F)c(F)c(-c2ncc(-c3nc4cc5cc6sc(-c7cnc(-c8c(F)c(F)c(C#N)c(F)c8F)s7)nc6cc5cc4s3)s2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile?
The InChIKey is HLYKDYKNJBHTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H6F8N6S4/c1-42-28-26(39)24(37)19(25(38)27(28)40)32-44-8-17(50-32)30-46-13-3-10-4-14-12(2-9(10)5-15(13)48-30)45-29(47-14)16-7-43-31(49-16)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-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile?
2,3,5,6-tetrafluoro-4-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile has a molecular weight of 754.69 g/mol, XLogP of 11.18, 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-[5-[2-[2-(2,3,5,6-tetrafluoro-4-isocyanophenyl)-1,3-thiazol-5-yl]-[1,3]benzothiazolo[6,5-f][1,3]benzothiazol-7-yl]-1,3-thiazol-2-yl]benzonitrile is sourced from PubChem (CID 169314001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).