[4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid

C22H16BNO2S — CID 141477146

IUPAC[4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid
SMILESOB(O)c1ccc(-c2cccc3c2Nc2ccccc2S3)c2ccccc12
InChIInChI=1S/C22H16BNO2S/c25-23(26)18-13-12-15(14-6-1-2-7-16(14)18)17-8-5-11-21-22(17)24-19-9-3-4-10-20(19)27-21/h1-13,24-26H
InChIKeyHQTCNPQSBWDTSZ-UHFFFAOYSA-N
MW369.25 g/mol
LogP4.39
Rot. Bonds2

About [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid

[4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid (PubChem CID 141477146) has the molecular formula C22H16BNO2S and a molecular weight of 369.25 g/mol. Its IUPAC name is [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid.

Molecular Properties

Compound Name[4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid
PubChem CID141477146
Molecular FormulaC22H16BNO2S
Molecular Weight369.25 g/mol
Exact Mass369.10
IUPAC Name[4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid
SMILESOB(O)c1ccc(-c2cccc3c2Nc2ccccc2S3)c2ccccc12
InChIInChI=1S/C22H16BNO2S/c25-23(26)18-13-12-15(14-6-1-2-7-16(14)18)17-8-5-11-21-22(17)24-19-9-3-4-10-20(19)27-21/h1-13,24-26H
InChIKeyHQTCNPQSBWDTSZ-UHFFFAOYSA-N
XLogP4.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.25
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid 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 [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid?
The IUPAC name of [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid (CID 141477146) is [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid.
What is the SMILES notation for [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid?
The canonical SMILES for [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid is OB(O)c1ccc(-c2cccc3c2Nc2ccccc2S3)c2ccccc12.
What is the InChIKey of [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid?
The InChIKey is HQTCNPQSBWDTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BNO2S/c25-23(26)18-13-12-15(14-6-1-2-7-16(14)18)17-8-5-11-21-22(17)24-19-9-3-4-10-20(19)27-21/h1-13,24-26H.
What are the key properties of [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid?
[4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid has a molecular weight of 369.25 g/mol, XLogP of 4.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10H-phenothiazin-1-yl)naphthalen-1-yl]boronic acid is sourced from PubChem (CID 141477146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).