2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole

C21H15Br2NO2S — CID 126267456

IUPAC2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)c(Br)c(Br)c1OCc1ccccc1
InChIInChI=1S/C21H15Br2NO2S/c1-25-16-11-14(21-24-15-9-5-6-10-17(15)27-21)18(22)19(23)20(16)26-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyCHBMZQLLEZPVLD-UHFFFAOYSA-N
MW505.23 g/mol
LogP7.08
Rot. Bonds5

About 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole

2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole (PubChem CID 126267456) has the molecular formula C21H15Br2NO2S and a molecular weight of 505.23 g/mol. Its IUPAC name is 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
PubChem CID126267456
Molecular FormulaC21H15Br2NO2S
Molecular Weight505.23 g/mol
Exact Mass502.92
IUPAC Name2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
SMILESCOc1cc(-c2nc3ccccc3s2)c(Br)c(Br)c1OCc1ccccc1
InChIInChI=1S/C21H15Br2NO2S/c1-25-16-11-14(21-24-15-9-5-6-10-17(15)27-21)18(22)19(23)20(16)26-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3
InChIKeyCHBMZQLLEZPVLD-UHFFFAOYSA-N
XLogP7.08
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.23
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-ethoxy-3-methoxyphenyl)-1,3-benzothiazole
CID 16766166
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 627307
2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 160986314
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
2-(2-phenylmethoxynaphthalen-1-yl)-1,3-benzothiazole
CID 126198654
5-bromo-1,3-dimethoxy-2-phenylmethoxybenzene
CID 71601563
2-(2-methoxy-4-phenylphenyl)-1,3-benzothiazole
CID 58511530
2-(3-ethoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole
CID 126197669
2-[2-methoxy-5-(2-phenylethynyl)phenyl]-1,3-benzothiazole
CID 132509007
N-[(Z)-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 6054128
2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-1,3-benzothiazole
CID 2974783
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-bromo-4-ethoxy-5-methoxybenzamide
CID 26181557

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
The IUPAC name of 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole (CID 126267456) is 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole is COc1cc(-c2nc3ccccc3s2)c(Br)c(Br)c1OCc1ccccc1.
What is the InChIKey of 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
The InChIKey is CHBMZQLLEZPVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Br2NO2S/c1-25-16-11-14(21-24-15-9-5-6-10-17(15)27-21)18(22)19(23)20(16)26-12-13-7-3-2-4-8-13/h2-11H,12H2,1H3.
What are the key properties of 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole?
2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole has a molecular weight of 505.23 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)-1,3-benzothiazole is sourced from PubChem (CID 126267456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).