1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol

C23H24N2O3S — CID 42649585

IUPAC1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2C(O)C(Cc2ccccn2)N1CCCc1ccccc1
InChIInChI=1S/C23H24N2O3S/c26-23-20-13-4-5-14-22(20)29(27,28)25(16-8-11-18-9-2-1-3-10-18)21(23)17-19-12-6-7-15-24-19/h1-7,9-10,12-15,21,23,26H,8,11,16-17H2
InChIKeyOHFHLWCPEHZFDL-UHFFFAOYSA-N
MW408.52 g/mol
LogP3.36
Rot. Bonds6

About 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol

1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (PubChem CID 42649585) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.

Molecular Properties

Compound Name1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
PubChem CID42649585
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Name1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol
SMILESO=S1(=O)c2ccccc2C(O)C(Cc2ccccn2)N1CCCc1ccccc1
InChIInChI=1S/C23H24N2O3S/c26-23-20-13-4-5-14-22(20)29(27,28)25(16-8-11-18-9-2-1-3-10-18)21(23)17-19-12-6-7-15-24-19/h1-7,9-10,12-15,21,23,26H,8,11,16-17H2
InChIKeyOHFHLWCPEHZFDL-UHFFFAOYSA-N
XLogP3.36
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol 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 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The IUPAC name of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol (CID 42649585) is 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol.
What is the SMILES notation for 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The canonical SMILES for 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is O=S1(=O)c2ccccc2C(O)C(Cc2ccccn2)N1CCCc1ccccc1.
What is the InChIKey of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
The InChIKey is OHFHLWCPEHZFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3S/c26-23-20-13-4-5-14-22(20)29(27,28)25(16-8-11-18-9-2-1-3-10-18)21(23)17-19-12-6-7-15-24-19/h1-7,9-10,12-15,21,23,26H,8,11,16-17H2.
What are the key properties of 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol?
1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol has a molecular weight of 408.52 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2-(3-phenylpropyl)-3-(pyridin-2-ylmethyl)-3,4-dihydro-1λ6,2-benzothiazin-4-ol is sourced from PubChem (CID 42649585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).