2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole

C34H18N4S4 — CID 71366088

IUPAC2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc(-c4nc5ccccc5s4)c(-c4nc5ccccc5s4)cc3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C34H18N4S4/c1-5-13-27-23(9-1)35-31(39-27)19-17-21(33-37-25-11-3-7-15-29(25)41-33)22(34-38-26-12-4-8-16-30(26)42-34)18-20(19)32-36-24-10-2-6-14-28(24)40-32/h1-18H
InChIKeyCLKLBYMMBCBUDP-UHFFFAOYSA-N
MW610.81 g/mol
LogP10.79
Rot. Bonds4

About 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole

2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 71366088) has the molecular formula C34H18N4S4 and a molecular weight of 610.81 g/mol. Its IUPAC name is 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID71366088
Molecular FormulaC34H18N4S4
Molecular Weight610.81 g/mol
Exact Mass610.04
IUPAC Name2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc(-c4nc5ccccc5s4)c(-c4nc5ccccc5s4)cc3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C34H18N4S4/c1-5-13-27-23(9-1)35-31(39-27)19-17-21(33-37-25-11-3-7-15-29(25)41-33)22(34-38-26-12-4-8-16-30(26)42-34)18-20(19)32-36-24-10-2-6-14-28(24)40-32/h1-18H
InChIKeyCLKLBYMMBCBUDP-UHFFFAOYSA-N
XLogP10.79
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-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

Cyanines, 9
CID 53249066
(1Z,3E,28E,30Z)-6,26,32,52-tetrathia-39,45-diaza-13,19-diazonianonacyclo[43.7.0.05,13.07,12.019,27.020,25.031,39.033,38.046,51]dopentaconta-1,3,5(13),7,9,11,19(27),20,22,24,28,30,33,35,37,46,48,50-octadecaene
CID 54581735
2-[(E)-2-(3,4,5-triethylphenyl)ethenyl]-1,3-benzothiazole
CID 122183838
2-(Naphthalen-2-yl)-1,3-benzothiazole
CID 12078532
(2E)-5-(1,3-benzothiazol-2-yl)-2-[(E)-3-[5-(1,3-benzothiazol-2-yl)-3-ethyl-1,3-benzothiazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-1,3-benzothiazole chloride
CID 45266425
2-[1-(2,4-Dimethylphenyl)ethyl]-1,3-benzothiazole
CID 52942774
(1Z,3E,30Z,32E)-6,29,35,58-tetrathia-22,51-diaza-13,42-diazonianonacyclo[49.7.0.05,13.07,12.022,30.023,28.034,42.036,41.052,57]octapentaconta-1,3,5(13),7,9,11,23,25,27,30,32,34(42),36,38,40,52,54,56-octadecaene dibromide
CID 54582721
2-[1-(2,4-Dimethylphenyl)ethenyl]-1,3-benzothiazole
CID 52943904
2-[[2-(2-Naphthyl)-4-phenyl-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56641876
2-[[4-Phenyl-2-(4-phenylphenyl)-3-quinolyl]sulfanyl]-1,3-benzothiazole
CID 56642000
1,2-Bis[2-methyl-5-(benzothiazol-2-yl)-3-thienyl]hexa-fluorocyclopentene
CID 20778256
1,2-Bis[2-(benzothiazol-2-yl)benzothiophen-3-yl]hexafluorocyclopentene
CID 88121203

Frequently Asked Questions

What is the IUPAC name of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole (CID 71366088) is 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc2sc(-c3cc(-c4nc5ccccc5s4)c(-c4nc5ccccc5s4)cc3-c3nc4ccccc4s3)nc2c1.
What is the InChIKey of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is CLKLBYMMBCBUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H18N4S4/c1-5-13-27-23(9-1)35-31(39-27)19-17-21(33-37-25-11-3-7-15-29(25)41-33)22(34-38-26-12-4-8-16-30(26)42-34)18-20(19)32-36-24-10-2-6-14-28(24)40-32/h1-18H.
What are the key properties of 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 610.81 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4,5-tris(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 71366088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).