6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole

C20H16BrNOS — CID 56983130

IUPAC6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole
SMILESBrCCOc1ccc2nc(Cc3cccc4ccccc34)sc2c1
InChIInChI=1S/C20H16BrNOS/c21-10-11-23-16-8-9-18-19(13-16)24-20(22-18)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13H,10-12H2
InChIKeyDRJLZCRAZQTHOO-UHFFFAOYSA-N
MW398.33 g/mol
LogP5.81
Rot. Bonds5

About 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole

6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole (PubChem CID 56983130) has the molecular formula C20H16BrNOS and a molecular weight of 398.33 g/mol. Its IUPAC name is 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole
PubChem CID56983130
Molecular FormulaC20H16BrNOS
Molecular Weight398.33 g/mol
Exact Mass397.01
IUPAC Name6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole
SMILESBrCCOc1ccc2nc(Cc3cccc4ccccc34)sc2c1
InChIInChI=1S/C20H16BrNOS/c21-10-11-23-16-8-9-18-19(13-16)24-20(22-18)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13H,10-12H2
InChIKeyDRJLZCRAZQTHOO-UHFFFAOYSA-N
XLogP5.81
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.33
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole
CID 57312880
2-[ethyl-[2-[[2-(naphthalen-1-ylmethyl)-1,3-benzothiazol-6-yl]oxy]ethyl]amino]ethanol
CID 67622160
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189832
3-[(2-ethyl-1,3-benzothiazol-6-yl)oxy]propan-1-ol
CID 82189843
2-bromo-6-propoxy-1,3-benzothiazole
CID 97033817
3-[[2-(aminomethyl)-1,3-benzothiazol-6-yl]oxy]propan-1-ol;hydrochloride
CID 146458304
N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-naphthalen-1-ylacetamide;hydrochloride
CID 44925271
2-[(6-fluoro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740445
2-[(6-chloro-1,3-benzothiazol-2-yl)methyl]phenol
CID 80740820
2-benzyl-6-(trifluoromethoxy)-1,3-benzothiazole
CID 156595781
3-[(2-butyl-1,3-benzothiazol-6-yl)oxy]propan-1-amine
CID 82189964
3-bromo-5-(naphthalen-1-ylmethyl)-1,2,4-thiadiazole
CID 102943471

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole?
The IUPAC name of 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole (CID 56983130) is 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole?
The canonical SMILES for 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole is BrCCOc1ccc2nc(Cc3cccc4ccccc34)sc2c1.
What is the InChIKey of 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole?
The InChIKey is DRJLZCRAZQTHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrNOS/c21-10-11-23-16-8-9-18-19(13-16)24-20(22-18)12-15-6-3-5-14-4-1-2-7-17(14)15/h1-9,13H,10-12H2.
What are the key properties of 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole?
6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole has a molecular weight of 398.33 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoethoxy)-2-(naphthalen-1-ylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 56983130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).