[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid

C11H12BNO3S2 — CID 54969132

IUPAC[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CSc1nccs1
InChIInChI=1S/C11H12BNO3S2/c1-16-10-3-2-9(12(14)15)6-8(10)7-18-11-13-4-5-17-11/h2-6,14-15H,7H2,1H3
InChIKeyHEEAIFNQYCZNQS-UHFFFAOYSA-N
MW281.17 g/mol
LogP1.12
Rot. Bonds5

About [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid

[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid (PubChem CID 54969132) has the molecular formula C11H12BNO3S2 and a molecular weight of 281.17 g/mol. Its IUPAC name is [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid
PubChem CID54969132
Molecular FormulaC11H12BNO3S2
Molecular Weight281.17 g/mol
Exact Mass281.04
IUPAC Name[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid
SMILESCOc1ccc(B(O)O)cc1CSc1nccs1
InChIInChI=1S/C11H12BNO3S2/c1-16-10-3-2-9(12(14)15)6-8(10)7-18-11-13-4-5-17-11/h2-6,14-15H,7H2,1H3
InChIKeyHEEAIFNQYCZNQS-UHFFFAOYSA-N
XLogP1.12
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.17
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid?
The IUPAC name of [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid (CID 54969132) is [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid?
The canonical SMILES for [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid is COc1ccc(B(O)O)cc1CSc1nccs1.
What is the InChIKey of [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid?
The InChIKey is HEEAIFNQYCZNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BNO3S2/c1-16-10-3-2-9(12(14)15)6-8(10)7-18-11-13-4-5-17-11/h2-6,14-15H,7H2,1H3.
What are the key properties of [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid?
[4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid has a molecular weight of 281.17 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-3-(1,3-thiazol-2-ylsulfanylmethyl)phenyl]boronic acid is sourced from PubChem (CID 54969132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).