2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole

C27H24N2S — CID 156665521

IUPAC2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
SMILESCc1cnc(-c2cc(C(C)(C)C)c3ccccc3c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C27H24N2S/c1-17-16-28-24(15-21(17)26-29-23-11-7-8-12-25(23)30-26)19-13-18-9-5-6-10-20(18)22(14-19)27(2,3)4/h5-16H,1-4H3
InChIKeyAIZJVBFAMCOIPY-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.78
Rot. Bonds2

About 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole

2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole (PubChem CID 156665521) has the molecular formula C27H24N2S and a molecular weight of 408.57 g/mol. Its IUPAC name is 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
PubChem CID156665521
Molecular FormulaC27H24N2S
Molecular Weight408.57 g/mol
Exact Mass408.17
IUPAC Name2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole
SMILESCc1cnc(-c2cc(C(C)(C)C)c3ccccc3c2)cc1-c1nc2ccccc2s1
InChIInChI=1S/C27H24N2S/c1-17-16-28-24(15-21(17)26-29-23-11-7-8-12-25(23)30-26)19-13-18-9-5-6-10-20(18)22(14-19)27(2,3)4/h5-16H,1-4H3
InChIKeyAIZJVBFAMCOIPY-UHFFFAOYSA-N
XLogP7.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-1,3-benzothiazole
CID 156665312
[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-trimethylgermane
CID 177122651
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-methylphenyl]-trimethylgermane
CID 171764411
[4-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-3-fluorophenyl]-trimethylgermane
CID 171764447
2-[2-(4-tert-butylnaphthalen-2-yl)quinolin-4-yl]-4-methyl-1,3-thiazole
CID 156665321
2-(4-tert-butylnaphthalen-2-yl)-4,5-dimethylquinoline
CID 134387972
6-(4-tert-butylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]quinoline
CID 167354335
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
4-(4-tert-butylnaphthalen-2-yl)-2-(2-methyl-1-benzothiophen-3-yl)thieno[3,2-c]pyridine
CID 171718273
7-(4-tert-butylnaphthalen-2-yl)-16,16,19,19-tetramethyl-12-thia-6-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15(20)-octaene
CID 170678326
4-(1-benzothiophen-5-yl)-6-(4-tert-butylnaphthalen-2-yl)pyrimidine
CID 171741885
7-(4-tert-butylnaphthalen-2-yl)-3-methyl-2-(3-methyl-1-benzothiophen-2-yl)thieno[2,3-c]pyridine
CID 165172664

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole (CID 156665521) is 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole is Cc1cnc(-c2cc(C(C)(C)C)c3ccccc3c2)cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole?
The InChIKey is AIZJVBFAMCOIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2S/c1-17-16-28-24(15-21(17)26-29-23-11-7-8-12-25(23)30-26)19-13-18-9-5-6-10-20(18)22(14-19)27(2,3)4/h5-16H,1-4H3.
What are the key properties of 2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole?
2-[2-(4-tert-butylnaphthalen-2-yl)-5-methyl-4-pyridinyl]-1,3-benzothiazole has a molecular weight of 408.57 g/mol, XLogP of 7.78, 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)-5-methyl-4-pyridinyl]-1,3-benzothiazole is sourced from PubChem (CID 156665521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).