4H-3,1-benzothiazine

C8H7NS — CID 19806564

IUPAC4H-3,1-benzothiazine
SMILESC1=Nc2ccccc2CS1
InChIInChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2
InChIKeyKURJFDVIHICSIW-UHFFFAOYSA-N
MW149.22 g/mol
LogP2.59
Rot. Bonds

About 4H-3,1-benzothiazine

4H-3,1-benzothiazine (PubChem CID 19806564) has the molecular formula C8H7NS and a molecular weight of 149.22 g/mol. Its IUPAC name is 4H-3,1-benzothiazine.

Molecular Properties

Compound Name4H-3,1-benzothiazine
PubChem CID19806564
Molecular FormulaC8H7NS
Molecular Weight149.22 g/mol
Exact Mass149.03
IUPAC Name4H-3,1-benzothiazine
SMILESC1=Nc2ccccc2CS1
InChIInChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2
InChIKeyKURJFDVIHICSIW-UHFFFAOYSA-N
XLogP2.59
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4H-3,1-benzothiazine 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 4H-3,1-benzothiazine?
The IUPAC name of 4H-3,1-benzothiazine (CID 19806564) is 4H-3,1-benzothiazine.
What is the SMILES notation for 4H-3,1-benzothiazine?
The canonical SMILES for 4H-3,1-benzothiazine is C1=Nc2ccccc2CS1.
What is the InChIKey of 4H-3,1-benzothiazine?
The InChIKey is KURJFDVIHICSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NS/c1-2-4-8-7(3-1)5-10-6-9-8/h1-4,6H,5H2.
What are the key properties of 4H-3,1-benzothiazine?
4H-3,1-benzothiazine has a molecular weight of 149.22 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-3,1-benzothiazine is sourced from PubChem (CID 19806564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).