2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole

C28H20N2OS2 — CID 11975845

IUPAC2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccc(Oc4ccc5nc(-c6ccc(C)cc6)sc5c4)cc3s2)cc1
InChIInChI=1S/C28H20N2OS2/c1-17-3-7-19(8-4-17)27-29-23-13-11-21(15-25(23)32-27)31-22-12-14-24-26(16-22)33-28(30-24)20-9-5-18(2)6-10-20/h3-16H,1-2H3
InChIKeyBNVKQOTXAJYTKT-UHFFFAOYSA-N
MW464.62 g/mol
LogP8.65
Rot. Bonds4

About 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole

2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole (PubChem CID 11975845) has the molecular formula C28H20N2OS2 and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole
PubChem CID11975845
Molecular FormulaC28H20N2OS2
Molecular Weight464.62 g/mol
Exact Mass464.10
IUPAC Name2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole
SMILESCc1ccc(-c2nc3ccc(Oc4ccc5nc(-c6ccc(C)cc6)sc5c4)cc3s2)cc1
InChIInChI=1S/C28H20N2OS2/c1-17-3-7-19(8-4-17)27-29-23-13-11-21(15-25(23)32-27)31-22-12-14-24-26(16-22)33-28(30-24)20-9-5-18(2)6-10-20/h3-16H,1-2H3
InChIKeyBNVKQOTXAJYTKT-UHFFFAOYSA-N
XLogP8.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-Methoxyphenyl)benzothiazole
CID 95753
2-(2-Methoxyphenyl)benzothiazole
CID 95764
4-(6-Methoxy-1,3-benzothiazol-2-yl)aniline
CID 391870
6-(Benzyloxy)-1,3-benzothiazole-2-sulfonamide
CID 23275795
6-Methoxy-2-(5-thiophen-2-ylthiophen-2-yl)-1,3-benzothiazole
CID 46885193
4-(6-Methoxybenzo[d]thiazol-2-yl)-N,N-dimethylaniline
CID 11129817
2-(2-Fluorophenyl)-6-Methoxy-1,3-Benzothiazole
CID 25232189
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210958
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N,N-dimethylaniline
CID 25210959
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212265
4-[(E)-2-[4-[6-(3-fluoropropoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]aniline
CID 25212266
4-[(E)-2-[4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]phenyl]ethenyl]-N-methylaniline
CID 25212368

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole?
The IUPAC name of 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole (CID 11975845) is 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole.
What is the SMILES notation for 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole?
The canonical SMILES for 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole is Cc1ccc(-c2nc3ccc(Oc4ccc5nc(-c6ccc(C)cc6)sc5c4)cc3s2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole?
The InChIKey is BNVKQOTXAJYTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2OS2/c1-17-3-7-19(8-4-17)27-29-23-13-11-21(15-25(23)32-27)31-22-12-14-24-26(16-22)33-28(30-24)20-9-5-18(2)6-10-20/h3-16H,1-2H3.
What are the key properties of 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole?
2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole has a molecular weight of 464.62 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-[[2-(4-methylphenyl)-1,3-benzothiazol-6-yl]oxy]-1,3-benzothiazole is sourced from PubChem (CID 11975845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).