[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid

C14H12BNO3S — CID 122368528

IUPAC[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H12BNO3S/c1-19-9-6-7-11(15(17)18)10(8-9)14-16-12-4-2-3-5-13(12)20-14/h2-8,17-18H,1H3
InChIKeyPAHVCYYDDNLHKM-UHFFFAOYSA-N
MW285.13 g/mol
LogP1.65
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid

[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid (PubChem CID 122368528) has the molecular formula C14H12BNO3S and a molecular weight of 285.13 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid
PubChem CID122368528
Molecular FormulaC14H12BNO3S
Molecular Weight285.13 g/mol
Exact Mass285.06
IUPAC Name[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(-c2nc3ccccc3s2)c1
InChIInChI=1S/C14H12BNO3S/c1-19-9-6-7-11(15(17)18)10(8-9)14-16-12-4-2-3-5-13(12)20-14/h2-8,17-18H,1H3
InChIKeyPAHVCYYDDNLHKM-UHFFFAOYSA-N
XLogP1.65
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.13
LogP ≤ 51.65
H-Bond Donors ≤ 52
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-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid (CID 122368528) is [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid is COc1ccc(B(O)O)c(-c2nc3ccccc3s2)c1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid?
The InChIKey is PAHVCYYDDNLHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO3S/c1-19-9-6-7-11(15(17)18)10(8-9)14-16-12-4-2-3-5-13(12)20-14/h2-8,17-18H,1H3.
What are the key properties of [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid?
[2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid has a molecular weight of 285.13 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)-4-methoxyphenyl]boronic acid is sourced from PubChem (CID 122368528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).