2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole

C26H22N2S — CID 156665312

IUPAC2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
SMILESCC(C)(C)c1cc(-c2cc(-c3nc4ccccc4s3)ccn2)cc2ccccc12
InChIInChI=1S/C26H22N2S/c1-26(2,3)21-15-19(14-17-8-4-5-9-20(17)21)23-16-18(12-13-27-23)25-28-22-10-6-7-11-24(22)29-25/h4-16H,1-3H3
InChIKeyXNUOJTSQAXDIGI-UHFFFAOYSA-N
MW394.54 g/mol
LogP7.48
Rot. Bonds2

About 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole

2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole (PubChem CID 156665312) has the molecular formula C26H22N2S and a molecular weight of 394.54 g/mol. Its IUPAC name is 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
PubChem CID156665312
Molecular FormulaC26H22N2S
Molecular Weight394.54 g/mol
Exact Mass394.15
IUPAC Name2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
SMILESCC(C)(C)c1cc(-c2cc(-c3nc4ccccc4s3)ccn2)cc2ccccc12
InChIInChI=1S/C26H22N2S/c1-26(2,3)21-15-19(14-17-8-4-5-9-20(17)21)23-16-18(12-13-27-23)25-28-22-10-6-7-11-24(22)29-25/h4-16H,1-3H3
InChIKeyXNUOJTSQAXDIGI-UHFFFAOYSA-N
XLogP7.48
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
CID 156665521
[4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]phenyl]-trimethylgermane
CID 171764449
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-5-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741379
2-(4-tert-butylnaphthalen-2-yl)-4-[5-(2-methylpropyl)-1-benzothiophen-2-yl]pyridine
CID 171741518
7-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(2-methylpropyl)thieno[3,2-b]pyridine
CID 171741407
6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
CID 167354335
4-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine
CID 171718273
3-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]furo[3,2-b]pyridine
CID 171741540
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664
7-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylthieno[2,3-c]pyridine
CID 168852963
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[3,2-c]pyridine
CID 171764358
1-(4-tert-butylnaphthalen-2-yl)-7-methyl-[1]benzothiolo[2,3-c]pyridine
CID 168852902

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole (CID 156665312) is 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole is CC(C)(C)c1cc(-c2cc(-c3nc4ccccc4s3)ccn2)cc2ccccc12.
What is the InChIKey of 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole?
The InChIKey is XNUOJTSQAXDIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2S/c1-26(2,3)21-15-19(14-17-8-4-5-9-20(17)21)23-16-18(12-13-27-23)25-28-22-10-6-7-11-24(22)29-25/h4-16H,1-3H3.
What are the key properties of 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole?
2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole has a molecular weight of 394.54 g/mol, XLogP of 7.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 156665312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).