2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole

C19H11N3S2 — CID 762475

IUPAC2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole
SMILESc1cc(-c2nc3ccccc3s2)nc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H11N3S2/c1-3-10-16-12(6-1)21-18(23-16)14-8-5-9-15(20-14)19-22-13-7-2-4-11-17(13)24-19/h1-11H
InChIKeyMGFUKPXFSVDCKT-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.64
Rot. Bonds2

About 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole

2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole (PubChem CID 762475) has the molecular formula C19H11N3S2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole
PubChem CID762475
Molecular FormulaC19H11N3S2
Molecular Weight345.45 g/mol
Exact Mass345.04
IUPAC Name2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole
SMILESc1cc(-c2nc3ccccc3s2)nc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H11N3S2/c1-3-10-16-12(6-1)21-18(23-16)14-8-5-9-15(20-14)19-22-13-7-2-4-11-17(13)24-19/h1-11H
InChIKeyMGFUKPXFSVDCKT-UHFFFAOYSA-N
XLogP5.64
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole (CID 762475) is 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole is c1cc(-c2nc3ccccc3s2)nc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole?
The InChIKey is MGFUKPXFSVDCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S2/c1-3-10-16-12(6-1)21-18(23-16)14-8-5-9-15(20-14)19-22-13-7-2-4-11-17(13)24-19/h1-11H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole?
2-[6-(1,3-benzothiazol-2-yl)-2-pyridinyl]-1,3-benzothiazole has a molecular weight of 345.45 g/mol, XLogP of 5.64, 2 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)-2-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 762475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).