3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole

C16H24BNO3S — CID 123766317

IUPAC3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole
SMILESCOCCN1CSc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C16H24BNO3S/c1-15(2)16(3,4)21-17(20-15)12-6-7-14-13(10-12)18(11-22-14)8-9-19-5/h6-7,10H,8-9,11H2,1-5H3
InChIKeyNFKIKYZCAITKPV-UHFFFAOYSA-N
MW321.25 g/mol
LogP2.50
Rot. Bonds4

About 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole

3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole (PubChem CID 123766317) has the molecular formula C16H24BNO3S and a molecular weight of 321.25 g/mol. Its IUPAC name is 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole.

Molecular Properties

Compound Name3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole
PubChem CID123766317
Molecular FormulaC16H24BNO3S
Molecular Weight321.25 g/mol
Exact Mass321.16
IUPAC Name3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole
SMILESCOCCN1CSc2ccc(B3OC(C)(C)C(C)(C)O3)cc21
InChIInChI=1S/C16H24BNO3S/c1-15(2)16(3,4)21-17(20-15)12-6-7-14-13(10-12)18(11-22-14)8-9-19-5/h6-7,10H,8-9,11H2,1-5H3
InChIKeyNFKIKYZCAITKPV-UHFFFAOYSA-N
XLogP2.50
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
CID 89471908
3-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-one
CID 139208818
3-[1-(2-methoxyethyl)pyrazol-4-yl]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 166449880
1-propyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 175038850
1,2-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole
CID 71090155
2-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102153044
2-[(1,4-dimethylpiperidin-4-yl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
CID 169112782
(2S,6R)-2,6-dimethyl-1-[2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]oxyethyl]piperidine
CID 68907869
1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,5-tetrahydro-1-benzazepine
CID 154668194
6-bromo-1H-indole;6-bromo-1-(2-methoxyethyl)indole;1-(2-methoxyethyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 162226182
4-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]ethyl]morpholine
CID 164752163
1-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]-2,3-dihydroindole
CID 113249418

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole?
The IUPAC name of 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole (CID 123766317) is 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole.
What is the SMILES notation for 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole?
The canonical SMILES for 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole is COCCN1CSc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.
What is the InChIKey of 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole?
The InChIKey is NFKIKYZCAITKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO3S/c1-15(2)16(3,4)21-17(20-15)12-6-7-14-13(10-12)18(11-22-14)8-9-19-5/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole?
3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole has a molecular weight of 321.25 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-1,3-benzothiazole is sourced from PubChem (CID 123766317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).