2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole

C24H15N3O2S — CID 58637268

IUPAC2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(-c2ccccc2)cc(-c2cccc(-c3nc4ccccc4s3)n2)c1
InChIInChI=1S/C24H15N3O2S/c28-27(29)19-14-17(16-7-2-1-3-8-16)13-18(15-19)20-10-6-11-22(25-20)24-26-21-9-4-5-12-23(21)30-24/h1-15H
InChIKeyLGUQIDWERBRTAH-UHFFFAOYSA-N
MW409.47 g/mol
LogP6.60
Rot. Bonds4

About 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole

2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole (PubChem CID 58637268) has the molecular formula C24H15N3O2S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
PubChem CID58637268
Molecular FormulaC24H15N3O2S
Molecular Weight409.47 g/mol
Exact Mass409.09
IUPAC Name2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(-c2ccccc2)cc(-c2cccc(-c3nc4ccccc4s3)n2)c1
InChIInChI=1S/C24H15N3O2S/c28-27(29)19-14-17(16-7-2-1-3-8-16)13-18(15-19)20-10-6-11-22(25-20)24-26-21-9-4-5-12-23(21)30-24/h1-15H
InChIKeyLGUQIDWERBRTAH-UHFFFAOYSA-N
XLogP6.60
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-phenylphenyl)naphthalen-1-yl]-1,3-benzothiazole
CID 171056561
2-[3-(4-nitrophenoxy)phenyl]-1,3-benzothiazole
CID 9319908
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1-(4-nitrophenyl)methanimine
CID 15995520
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
CID 126255565
2-(1,3-benzothiazol-2-yl)-6-bromo-4-nitroaniline
CID 19930351
2-[3-(1,3-benzothiazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 176740318
2-[4-[3-(3-fluorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 171056559
2-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole (CID 58637268) is 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole is O=[N+]([O-])c1cc(-c2ccccc2)cc(-c2cccc(-c3nc4ccccc4s3)n2)c1.
What is the InChIKey of 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole?
The InChIKey is LGUQIDWERBRTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O2S/c28-27(29)19-14-17(16-7-2-1-3-8-16)13-18(15-19)20-10-6-11-22(25-20)24-26-21-9-4-5-12-23(21)30-24/h1-15H.
What are the key properties of 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole?
2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole has a molecular weight of 409.47 g/mol, XLogP of 6.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-nitro-5-phenylphenyl)-2-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 58637268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).