2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole

C39H18F4N4S2 — CID 155645301

IUPAC2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole
SMILES[C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F
InChIInChI=1S/C39H18F4N4S2/c1-44-37-35(42)33(40)32(34(41)36(37)43)20-10-14-23(15-11-20)47-28-16-12-21(38-45-26-6-2-4-8-30(26)48-38)18-24(28)25-19-22(13-17-29(25)47)39-46-27-7-3-5-9-31(27)49-39/h2-19H
InChIKeyUNRQSPZJVJZTCU-UHFFFAOYSA-N
MW682.73 g/mol
LogP12.11
Rot. Bonds4

About 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole (PubChem CID 155645301) has the molecular formula C39H18F4N4S2 and a molecular weight of 682.73 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole
PubChem CID155645301
Molecular FormulaC39H18F4N4S2
Molecular Weight682.73 g/mol
Exact Mass682.09
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole
SMILES[C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F
InChIInChI=1S/C39H18F4N4S2/c1-44-37-35(42)33(40)32(34(41)36(37)43)20-10-14-23(15-11-20)47-28-16-12-21(38-45-26-6-2-4-8-30(26)48-38)18-24(28)25-19-22(13-17-29(25)47)39-46-27-7-3-5-9-31(27)49-39/h2-19H
InChIKeyUNRQSPZJVJZTCU-UHFFFAOYSA-N
XLogP12.11
TPSA35.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.73
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole with MolForge

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

Launch Full Analysis

Related Compounds

3-ethyl-2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazol-3-ium iodide
CID 145968256
2-[4-[2-Methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190162
2-[4-[2-(4-Fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190476
6-Fluoro-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190480
6-Fluoro-2-[4-[2-(4-fluorophenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190481
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium iodide
CID 172469230
1,2-Bis[2-(benzothiazol-2-yl)benzothiophen-3-yl]hexafluorocyclopentene
CID 88121203
1,2-Bis[2,5-di(benzothiazol-2-yl)-3-thienyl]hexafluorocyclopentene
CID 88121351
2-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 122215852
2-[3,5-Bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
CID 23399459
1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
2-[5-(3,6-Ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
CID 102218225

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole (CID 155645301) is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole is [C-]#[N+]c1c(F)c(F)c(-c2ccc(-n3c4ccc(-c5nc6ccccc6s5)cc4c4cc(-c5nc6ccccc6s5)ccc43)cc2)c(F)c1F.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole?
The InChIKey is UNRQSPZJVJZTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H18F4N4S2/c1-44-37-35(42)33(40)32(34(41)36(37)43)20-10-14-23(15-11-20)47-28-16-12-21(38-45-26-6-2-4-8-30(26)48-38)18-24(28)25-19-22(13-17-29(25)47)39-46-27-7-3-5-9-31(27)49-39/h2-19H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole has a molecular weight of 682.73 g/mol, XLogP of 12.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(2,3,5,6-tetrafluoro-4-isocyanophenyl)phenyl]carbazol-3-yl]-1,3-benzothiazole is sourced from PubChem (CID 155645301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).