2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole

C23H22BNO2S — CID 174066680

IUPAC2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
SMILESCC1(C)OB(c2ccc3c(ccc4nc(-c5ccccc5)sc43)c2)OC1(C)C
InChIInChI=1S/C23H22BNO2S/c1-22(2)23(3,4)27-24(26-22)17-11-12-18-16(14-17)10-13-19-20(18)28-21(25-19)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKeyQSUGAIDCYADMFQ-UHFFFAOYSA-N
MW387.31 g/mol
LogP5.42
Rot. Bonds2

About 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole

2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole (PubChem CID 174066680) has the molecular formula C23H22BNO2S and a molecular weight of 387.31 g/mol. Its IUPAC name is 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole.

Molecular Properties

Compound Name2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
PubChem CID174066680
Molecular FormulaC23H22BNO2S
Molecular Weight387.31 g/mol
Exact Mass387.15
IUPAC Name2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole
SMILESCC1(C)OB(c2ccc3c(ccc4nc(-c5ccccc5)sc43)c2)OC1(C)C
InChIInChI=1S/C23H22BNO2S/c1-22(2)23(3,4)27-24(26-22)17-11-12-18-16(14-17)10-13-19-20(18)28-21(25-19)15-8-6-5-7-9-15/h5-14H,1-4H3
InChIKeyQSUGAIDCYADMFQ-UHFFFAOYSA-N
XLogP5.42
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole?
The IUPAC name of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole (CID 174066680) is 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole.
What is the SMILES notation for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole?
The canonical SMILES for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole is CC1(C)OB(c2ccc3c(ccc4nc(-c5ccccc5)sc43)c2)OC1(C)C.
What is the InChIKey of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole?
The InChIKey is QSUGAIDCYADMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BNO2S/c1-22(2)23(3,4)27-24(26-22)17-11-12-18-16(14-17)10-13-19-20(18)28-21(25-19)15-8-6-5-7-9-15/h5-14H,1-4H3.
What are the key properties of 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole?
2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole has a molecular weight of 387.31 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzo[g][1,3]benzothiazole is sourced from PubChem (CID 174066680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).