3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile

C23H16N2O4S — CID 67994567

IUPAC3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
SMILESCN1C(=C(O)c2cccc(-c3cccc(C#N)c3)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H16N2O4S/c1-25-21(23(27)19-10-2-3-11-20(19)30(25,28)29)22(26)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-24/h2-13,26H,1H3
InChIKeyNMRNAZXYSWJBFI-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.97
Rot. Bonds2

About 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile

3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile (PubChem CID 67994567) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
PubChem CID67994567
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile
SMILESCN1C(=C(O)c2cccc(-c3cccc(C#N)c3)c2)C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C23H16N2O4S/c1-25-21(23(27)19-10-2-3-11-20(19)30(25,28)29)22(26)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-24/h2-13,26H,1H3
InChIKeyNMRNAZXYSWJBFI-UHFFFAOYSA-N
XLogP3.97
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile 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 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile (CID 67994567) is 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile is CN1C(=C(O)c2cccc(-c3cccc(C#N)c3)c2)C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile?
The InChIKey is NMRNAZXYSWJBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-25-21(23(27)19-10-2-3-11-20(19)30(25,28)29)22(26)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-24/h2-13,26H,1H3.
What are the key properties of 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile?
3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile has a molecular weight of 416.46 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[hydroxy-(2-methyl-1,1,4-trioxo-1λ6,2-benzothiazin-3-ylidene)methyl]phenyl]benzonitrile is sourced from PubChem (CID 67994567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).