2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole

C14H10BNO3S — CID 70897480

IUPAC2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole
SMILESOB1OCc2ccc(Oc3nc4ccccc4s3)cc21
InChIInChI=1S/C14H10BNO3S/c17-15-11-7-10(6-5-9(11)8-18-15)19-14-16-12-3-1-2-4-13(12)20-14/h1-7,17H,8H2
InChIKeyXCTMITHTZZVIGG-UHFFFAOYSA-N
MW283.12 g/mol
LogP2.31
Rot. Bonds2

About 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole

2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole (PubChem CID 70897480) has the molecular formula C14H10BNO3S and a molecular weight of 283.12 g/mol. Its IUPAC name is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole
PubChem CID70897480
Molecular FormulaC14H10BNO3S
Molecular Weight283.12 g/mol
Exact Mass283.05
IUPAC Name2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole
SMILESOB1OCc2ccc(Oc3nc4ccccc4s3)cc21
InChIInChI=1S/C14H10BNO3S/c17-15-11-7-10(6-5-9(11)8-18-15)19-14-16-12-3-1-2-4-13(12)20-14/h1-7,17H,8H2
InChIKeyXCTMITHTZZVIGG-UHFFFAOYSA-N
XLogP2.31
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 52.31
H-Bond Donors ≤ 51
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-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole?
The IUPAC name of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole (CID 70897480) is 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole?
The canonical SMILES for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole is OB1OCc2ccc(Oc3nc4ccccc4s3)cc21.
What is the InChIKey of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole?
The InChIKey is XCTMITHTZZVIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BNO3S/c17-15-11-7-10(6-5-9(11)8-18-15)19-14-16-12-3-1-2-4-13(12)20-14/h1-7,17H,8H2.
What are the key properties of 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole?
2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole has a molecular weight of 283.12 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]-1,3-benzothiazole is sourced from PubChem (CID 70897480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).