2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

C21H24BNO3S — CID 153403227

IUPAC2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCC1(C)OB(c2cccc3nc(COCc4ccccc4)sc23)OC1(C)C
InChIInChI=1S/C21H24BNO3S/c1-20(2)21(3,4)26-22(25-20)16-11-8-12-17-19(16)27-18(23-17)14-24-13-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3
InChIKeyWIWLAXBDJVMGIJ-UHFFFAOYSA-N
MW381.31 g/mol
LogP4.31
Rot. Bonds5

About 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole

2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (PubChem CID 153403227) has the molecular formula C21H24BNO3S and a molecular weight of 381.31 g/mol. Its IUPAC name is 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
PubChem CID153403227
Molecular FormulaC21H24BNO3S
Molecular Weight381.31 g/mol
Exact Mass381.16
IUPAC Name2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole
SMILESCC1(C)OB(c2cccc3nc(COCc4ccccc4)sc23)OC1(C)C
InChIInChI=1S/C21H24BNO3S/c1-20(2)21(3,4)26-22(25-20)16-11-8-12-17-19(16)27-18(23-17)14-24-13-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3
InChIKeyWIWLAXBDJVMGIJ-UHFFFAOYSA-N
XLogP4.31
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole (CID 153403227) is 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is CC1(C)OB(c2cccc3nc(COCc4ccccc4)sc23)OC1(C)C.
What is the InChIKey of 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
The InChIKey is WIWLAXBDJVMGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BNO3S/c1-20(2)21(3,4)26-22(25-20)16-11-8-12-17-19(16)27-18(23-17)14-24-13-15-9-6-5-7-10-15/h5-12H,13-14H2,1-4H3.
What are the key properties of 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole?
2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole has a molecular weight of 381.31 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxymethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 153403227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).