2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole

C25H16N2OS2 — CID 23382119

IUPAC2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole
SMILESCOc1cc2ccc(-c3nc4ccccc4s3)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C25H16N2OS2/c1-28-21-14-15-10-11-16(24-26-19-6-2-4-8-22(19)29-24)12-17(15)13-18(21)25-27-20-7-3-5-9-23(20)30-25/h2-14H,1H3
InChIKeyIIJXGHHRFGWINZ-UHFFFAOYSA-N
MW424.55 g/mol
LogP7.40
Rot. Bonds3

About 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole

2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole (PubChem CID 23382119) has the molecular formula C25H16N2OS2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole
PubChem CID23382119
Molecular FormulaC25H16N2OS2
Molecular Weight424.55 g/mol
Exact Mass424.07
IUPAC Name2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole
SMILESCOc1cc2ccc(-c3nc4ccccc4s3)cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C25H16N2OS2/c1-28-21-14-15-10-11-16(24-26-19-6-2-4-8-22(19)29-24)12-17(15)13-18(21)25-27-20-7-3-5-9-23(20)30-25/h2-14H,1H3
InChIKeyIIJXGHHRFGWINZ-UHFFFAOYSA-N
XLogP7.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-Chloro-benzothiazol-6-yl)-ethyl]-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10573100
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-[2-(2-methyl-benzothiazol-6-yl)-ethyl]-amine
CID 10500014
2-[4-(1,3-Benzothiazol-2-ylmethyl)-1-(4-methoxy-2,3-dimethylbenzyl)piperazin-2-yl]ethanol
CID 16188281
2-[1-(1,3-Benzothiazol-2-yl)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 3372877
2-[1-(1,3-Benzothiazol-2-yl)-2-(4-ethoxy-3-methoxyphenyl)ethenyl]-1,3-benzothiazole
CID 4611582
2-[1-(1,3-Benzothiazol-2-yl)-2-(2-ethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 5011383
2-(2-Methoxy-6-pentadecyl-benzylsulfanyl)-benzothiazole
CID 10255326
2-Benzoxy-5-(2-methylbenzo[d]thiazol-5-yl)benzonitrile
CID 46888043
2-[4-[2-(4-Methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190477
6-Fluoro-2-[4-[2-(4-methoxyphenyl)-5-methylpyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190779
6-Methoxy-2-[4-[2-methyl-5-(4-methylphenyl)pyrrol-1-yl]phenyl]-1,3-benzothiazole
CID 72190782
2-[3-[5-(2-Naphthalen-1-ylethoxy)-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl]propylsulfanyl]-1,3-benzothiazole
CID 85343311

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole (CID 23382119) is 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole is COc1cc2ccc(-c3nc4ccccc4s3)cc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole?
The InChIKey is IIJXGHHRFGWINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2OS2/c1-28-21-14-15-10-11-16(24-26-19-6-2-4-8-22(19)29-24)12-17(15)13-18(21)25-27-20-7-3-5-9-23(20)30-25/h2-14H,1H3.
What are the key properties of 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole?
2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole has a molecular weight of 424.55 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,3-benzothiazol-2-yl)-3-methoxynaphthalen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 23382119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).