4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine

C11H8N2OS2 — CID 101007756

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine
SMILESC1=CN(Sc2nc3ccccc3s2)C=CO1
InChIInChI=1S/C11H8N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-8H
InChIKeyXZSPLHXJNWUVGK-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.58
Rot. Bonds2

About 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine

4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine (PubChem CID 101007756) has the molecular formula C11H8N2OS2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine
PubChem CID101007756
Molecular FormulaC11H8N2OS2
Molecular Weight248.33 g/mol
Exact Mass248.01
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine
SMILESC1=CN(Sc2nc3ccccc3s2)C=CO1
InChIInChI=1S/C11H8N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-8H
InChIKeyXZSPLHXJNWUVGK-UHFFFAOYSA-N
XLogP3.58
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-ylsulfanyl)morpholine;sulfane
CID 163844659
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-[(3-ethyl-1,2,4-triazol-1-yl)sulfanyl]-1,3-benzothiazole
CID 18778666
calcium 2-(1,3-benzothiazol-2-ylsulfanyl)acetic acid
CID 54604872
2-(1-chloro-2,2,2-trifluoroethyl)sulfanyl-1,3-benzothiazole
CID 73427431
2-[4-(1,3-benzothiazol-2-yldisulfanyl)butyldisulfanyl]-1,3-benzothiazole
CID 18349410
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
2-(1,3-benzothiazol-2-ylsulfanyl)-2,2-difluoroacetic acid
CID 81218211
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-difluorobenzaldehyde
CID 63802848
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine (CID 101007756) is 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine is C1=CN(Sc2nc3ccccc3s2)C=CO1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine?
The InChIKey is XZSPLHXJNWUVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-8H.
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine?
4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine has a molecular weight of 248.33 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-1,4-oxazine is sourced from PubChem (CID 101007756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).