2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole

C28H18N4S — CID 58479952

IUPAC2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ncccc3-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C28H18N4S/c1-2-10-26-25(9-1)32-28(33-26)24-8-5-13-31-27(24)23-15-21(19-6-3-11-29-17-19)14-22(16-23)20-7-4-12-30-18-20/h1-18H
InChIKeyOUCGECWKGIZBQN-UHFFFAOYSA-N
MW442.55 g/mol
LogP7.15
Rot. Bonds4

About 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole

2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole (PubChem CID 58479952) has the molecular formula C28H18N4S and a molecular weight of 442.55 g/mol. Its IUPAC name is 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole
PubChem CID58479952
Molecular FormulaC28H18N4S
Molecular Weight442.55 g/mol
Exact Mass442.13
IUPAC Name2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole
SMILESc1cncc(-c2cc(-c3cccnc3)cc(-c3ncccc3-c3nc4ccccc4s3)c2)c1
InChIInChI=1S/C28H18N4S/c1-2-10-26-25(9-1)32-28(33-26)24-8-5-13-31-27(24)23-15-21(19-6-3-11-29-17-19)14-22(16-23)20-7-4-12-30-18-20/h1-18H
InChIKeyOUCGECWKGIZBQN-UHFFFAOYSA-N
XLogP7.15
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole (CID 58479952) is 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole is c1cncc(-c2cc(-c3cccnc3)cc(-c3ncccc3-c3nc4ccccc4s3)c2)c1.
What is the InChIKey of 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole?
The InChIKey is OUCGECWKGIZBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4S/c1-2-10-26-25(9-1)32-28(33-26)24-8-5-13-31-27(24)23-15-21(19-6-3-11-29-17-19)14-22(16-23)20-7-4-12-30-18-20/h1-18H.
What are the key properties of 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole?
2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole has a molecular weight of 442.55 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dipyridin-3-ylphenyl)-3-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 58479952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).