(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid

C9H10BNO2S — CID 174110832

IUPAC(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid
SMILESCc1nc2c(B(O)O)c(C)ccc2s1
InChIInChI=1S/C9H10BNO2S/c1-5-3-4-7-9(8(5)10(12)13)11-6(2)14-7/h3-4,12-13H,1-2H3
InChIKeyGZVRIAGSRVVIHW-UHFFFAOYSA-N
MW207.06 g/mol
LogP0.59
Rot. Bonds1

About (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid

(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid (PubChem CID 174110832) has the molecular formula C9H10BNO2S and a molecular weight of 207.06 g/mol. Its IUPAC name is (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid.

Molecular Properties

Compound Name(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid
PubChem CID174110832
Molecular FormulaC9H10BNO2S
Molecular Weight207.06 g/mol
Exact Mass207.05
IUPAC Name(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid
SMILESCc1nc2c(B(O)O)c(C)ccc2s1
InChIInChI=1S/C9H10BNO2S/c1-5-3-4-7-9(8(5)10(12)13)11-6(2)14-7/h3-4,12-13H,1-2H3
InChIKeyGZVRIAGSRVVIHW-UHFFFAOYSA-N
XLogP0.59
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,5-dimethyl-1,3-benzothiazole;ethane
CID 178049044
4-(4-chlorophenyl)-2,5-dimethyl-1,3-benzothiazole
CID 174756251
5-iodo-2,4-dimethyl-1,3-benzothiazole
CID 67155147
iridium(3+);tris(2-methylbenzo[e][1,3]benzothiazole)
CID 159400609
iridium(3+);pentakis(2-methylbenzo[e][1,3]benzothiazole)
CID 162205439
2-methyl-4,5-di(propan-2-yl)-1,3-benzothiazole
CID 135130168
2,7-dimethyl-1,3-benzothiazole-4-carboxylic acid
CID 84675176
5-ethoxy-2,4-dimethyl-1,3-benzothiazole
CID 91405697
2,7-dimethylfuro[3,2-e][1,3]benzothiazole
CID 59782217
2-methyl-6H-pyrrolo[3,2-e][1,3]benzothiazole-8-carbaldehyde
CID 178076644
2,5,7-trimethylthieno[3,2-e][1,3]benzothiazole
CID 59782205
4-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 53421173

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid?
The IUPAC name of (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid (CID 174110832) is (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid.
What is the SMILES notation for (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid?
The canonical SMILES for (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid is Cc1nc2c(B(O)O)c(C)ccc2s1.
What is the InChIKey of (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid?
The InChIKey is GZVRIAGSRVVIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO2S/c1-5-3-4-7-9(8(5)10(12)13)11-6(2)14-7/h3-4,12-13H,1-2H3.
What are the key properties of (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid?
(2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid has a molecular weight of 207.06 g/mol, XLogP of 0.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1,3-benzothiazol-4-yl)boronic acid is sourced from PubChem (CID 174110832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).