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

C27H15N3S3 — CID 23399459

IUPAC2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)nc2c1
InChIInChI=1S/C27H15N3S3/c1-4-10-22-19(7-1)28-25(31-22)16-13-17(26-29-20-8-2-5-11-23(20)32-26)15-18(14-16)27-30-21-9-3-6-12-24(21)33-27/h1-15H
InChIKeyHEIPKWLZBUOTFR-UHFFFAOYSA-N
MW477.64 g/mol
LogP8.52
Rot. Bonds3

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

2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 23399459) has the molecular formula C27H15N3S3 and a molecular weight of 477.64 g/mol. Its IUPAC name is 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
PubChem CID23399459
Molecular FormulaC27H15N3S3
Molecular Weight477.64 g/mol
Exact Mass477.04
IUPAC Name2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)nc2c1
InChIInChI=1S/C27H15N3S3/c1-4-10-22-19(7-1)28-25(31-22)16-13-17(26-29-20-8-2-5-11-23(20)32-26)15-18(14-16)27-30-21-9-3-6-12-24(21)33-27/h1-15H
InChIKeyHEIPKWLZBUOTFR-UHFFFAOYSA-N
XLogP8.52
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.64
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole (CID 23399459) is 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc2sc(-c3cc(-c4nc5ccccc5s4)cc(-c4nc5ccccc5s4)c3)nc2c1.
What is the InChIKey of 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is HEIPKWLZBUOTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15N3S3/c1-4-10-22-19(7-1)28-25(31-22)16-13-17(26-29-20-8-2-5-11-23(20)32-26)15-18(14-16)27-30-21-9-3-6-12-24(21)33-27/h1-15H.
What are the key properties of 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole?
2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 477.64 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 23399459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).