2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole

C28H18N2S — CID 171056370

IUPAC2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc4cc(-c5ccc(-c6ccncc6)cc5)ccc4c3)nc2c1
InChIInChI=1S/C28H18N2S/c1-2-4-27-26(3-1)30-28(31-27)25-12-11-23-17-22(9-10-24(23)18-25)20-7-5-19(6-8-20)21-13-15-29-16-14-21/h1-18H
InChIKeyJJKVGRIVBURIPN-UHFFFAOYSA-N
MW414.53 g/mol
LogP7.85
Rot. Bonds3

About 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole

2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole (PubChem CID 171056370) has the molecular formula C28H18N2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
PubChem CID171056370
Molecular FormulaC28H18N2S
Molecular Weight414.53 g/mol
Exact Mass414.12
IUPAC Name2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole
SMILESc1ccc2sc(-c3ccc4cc(-c5ccc(-c6ccncc6)cc5)ccc4c3)nc2c1
InChIInChI=1S/C28H18N2S/c1-2-4-27-26(3-1)30-28(31-27)25-12-11-23-17-22(9-10-24(23)18-25)20-7-5-19(6-8-20)21-13-15-29-16-14-21/h1-18H
InChIKeyJJKVGRIVBURIPN-UHFFFAOYSA-N
XLogP7.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[4-[6-[4-(3,5-difluorophenyl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850431
2-naphthalen-2-yl-[1,3]thiazolo[5,4-c]pyridine
CID 170404333
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzothiazole
CID 134237425
2-[4-[6-[6-(2,3,4,5,6-pentafluorophenyl)naphthalen-2-yl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 166850313
6-[3-(1,3-benzothiazol-2-yl)-5-[4-(1,3-benzothiazol-2-yl)phenyl]phenyl]naphthalene-2-carbonitrile
CID 167017396
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-[3-[3-(4-triphenylen-2-ylphenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291468
2-[4-[4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzothiazole
CID 70829910
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole (CID 171056370) is 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole is c1ccc2sc(-c3ccc4cc(-c5ccc(-c6ccncc6)cc5)ccc4c3)nc2c1.
What is the InChIKey of 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole?
The InChIKey is JJKVGRIVBURIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2S/c1-2-4-27-26(3-1)30-28(31-27)25-12-11-23-17-22(9-10-24(23)18-25)20-7-5-19(6-8-20)21-13-15-29-16-14-21/h1-18H.
What are the key properties of 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole?
2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole has a molecular weight of 414.53 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-pyridin-4-ylphenyl)naphthalen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 171056370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).