2-pyridin-2-yl-1,3-benzothiazole

C24H16N4S2 — CID 139132976

IUPAC2-pyridin-2-yl-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)nc1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/2C12H8N2S/c2*1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h2*1-8H
InChIKeyRVFIYBLQKWRONO-UHFFFAOYSA-N
MW424.55 g/mol
LogP6.72
Rot. Bonds2

About 2-pyridin-2-yl-1,3-benzothiazole

2-pyridin-2-yl-1,3-benzothiazole (PubChem CID 139132976) has the molecular formula C24H16N4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-pyridin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name2-pyridin-2-yl-1,3-benzothiazole
PubChem CID139132976
Molecular FormulaC24H16N4S2
Molecular Weight424.55 g/mol
Exact Mass424.08
IUPAC Name2-pyridin-2-yl-1,3-benzothiazole
SMILESc1ccc(-c2nc3ccccc3s2)nc1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/2C12H8N2S/c2*1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h2*1-8H
InChIKeyRVFIYBLQKWRONO-UHFFFAOYSA-N
XLogP6.72
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-1,3-benzothiazole?
The IUPAC name of 2-pyridin-2-yl-1,3-benzothiazole (CID 139132976) is 2-pyridin-2-yl-1,3-benzothiazole.
What is the SMILES notation for 2-pyridin-2-yl-1,3-benzothiazole?
The canonical SMILES for 2-pyridin-2-yl-1,3-benzothiazole is c1ccc(-c2nc3ccccc3s2)nc1.c1ccc(-c2nc3ccccc3s2)nc1.
What is the InChIKey of 2-pyridin-2-yl-1,3-benzothiazole?
The InChIKey is RVFIYBLQKWRONO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H8N2S/c2*1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10/h2*1-8H.
What are the key properties of 2-pyridin-2-yl-1,3-benzothiazole?
2-pyridin-2-yl-1,3-benzothiazole has a molecular weight of 424.55 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 139132976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).