2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile

C17H13ClN2OS — CID 126471649

IUPAC2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile
SMILESCC1Sc2cc(Cl)ccc2N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C17H13ClN2OS/c1-11-17(21)20(10-13-5-3-2-4-12(13)9-19)15-7-6-14(18)8-16(15)22-11/h2-8,11H,10H2,1H3
InChIKeyHZZXWQLZBHVTCD-UHFFFAOYSA-N
MW328.82 g/mol
LogP4.24
Rot. Bonds2

About 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile

2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile (PubChem CID 126471649) has the molecular formula C17H13ClN2OS and a molecular weight of 328.82 g/mol. Its IUPAC name is 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile
PubChem CID126471649
Molecular FormulaC17H13ClN2OS
Molecular Weight328.82 g/mol
Exact Mass328.04
IUPAC Name2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile
SMILESCC1Sc2cc(Cl)ccc2N(Cc2ccccc2C#N)C1=O
InChIInChI=1S/C17H13ClN2OS/c1-11-17(21)20(10-13-5-3-2-4-12(13)9-19)15-7-6-14(18)8-16(15)22-11/h2-8,11H,10H2,1H3
InChIKeyHZZXWQLZBHVTCD-UHFFFAOYSA-N
XLogP4.24
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]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 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile?
The IUPAC name of 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile (CID 126471649) is 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile is CC1Sc2cc(Cl)ccc2N(Cc2ccccc2C#N)C1=O.
What is the InChIKey of 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile?
The InChIKey is HZZXWQLZBHVTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2OS/c1-11-17(21)20(10-13-5-3-2-4-12(13)9-19)15-7-6-14(18)8-16(15)22-11/h2-8,11H,10H2,1H3.
What are the key properties of 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile?
2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile has a molecular weight of 328.82 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-2-methyl-3-oxo-1,4-benzothiazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 126471649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).