4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole

C28H14N4S4 — CID 90691512

IUPAC4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc4scnc4c(-c4nc5ccccc5s4)c3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C28H14N4S4/c1-4-10-19-16(7-1)30-26(34-19)15-13-22-25(29-14-33-22)24(28-32-18-9-3-6-12-21(18)36-28)23(15)27-31-17-8-2-5-11-20(17)35-27/h1-14H
InChIKeyHHEYYMIYNRGITJ-UHFFFAOYSA-N
MW534.72 g/mol
LogP9.13
Rot. Bonds3

About 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole

4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole (PubChem CID 90691512) has the molecular formula C28H14N4S4 and a molecular weight of 534.72 g/mol. Its IUPAC name is 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole
PubChem CID90691512
Molecular FormulaC28H14N4S4
Molecular Weight534.72 g/mol
Exact Mass534.01
IUPAC Name4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc4scnc4c(-c4nc5ccccc5s4)c3-c3nc4ccccc4s3)nc2c1
InChIInChI=1S/C28H14N4S4/c1-4-10-19-16(7-1)30-26(34-19)15-13-22-25(29-14-33-22)24(28-32-18-9-3-6-12-21(18)36-28)23(15)27-31-17-8-2-5-11-20(17)35-27/h1-14H
InChIKeyHHEYYMIYNRGITJ-UHFFFAOYSA-N
XLogP9.13
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole?
The IUPAC name of 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole (CID 90691512) is 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole is c1ccc2sc(-c3cc4scnc4c(-c4nc5ccccc5s4)c3-c3nc4ccccc4s3)nc2c1.
What is the InChIKey of 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole?
The InChIKey is HHEYYMIYNRGITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N4S4/c1-4-10-19-16(7-1)30-26(34-19)15-13-22-25(29-14-33-22)24(28-32-18-9-3-6-12-21(18)36-28)23(15)27-31-17-8-2-5-11-20(17)35-27/h1-14H.
What are the key properties of 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole?
4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole has a molecular weight of 534.72 g/mol, XLogP of 9.13, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(1,3-benzothiazol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 90691512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).