cyclohepta[b][1,4]benzothiazine

C13H9NS — CID 13400362

IUPACcyclohepta[b][1,4]benzothiazine
SMILESC1=CC=C2Sc3ccccc3N=C2C=C1
InChIInChI=1S/C13H9NS/c1-2-6-10-12(8-3-1)15-13-9-5-4-7-11(13)14-10/h1-9H
InChIKeyVJNBVNZTZIOSSJ-UHFFFAOYSA-N
MW211.29 g/mol
LogP3.87
Rot. Bonds

About cyclohepta[b][1,4]benzothiazine

cyclohepta[b][1,4]benzothiazine (PubChem CID 13400362) has the molecular formula C13H9NS and a molecular weight of 211.29 g/mol. Its IUPAC name is cyclohepta[b][1,4]benzothiazine.

Molecular Properties

Compound Namecyclohepta[b][1,4]benzothiazine
PubChem CID13400362
Molecular FormulaC13H9NS
Molecular Weight211.29 g/mol
Exact Mass211.05
IUPAC Namecyclohepta[b][1,4]benzothiazine
SMILESC1=CC=C2Sc3ccccc3N=C2C=C1
InChIInChI=1S/C13H9NS/c1-2-6-10-12(8-3-1)15-13-9-5-4-7-11(13)14-10/h1-9H
InChIKeyVJNBVNZTZIOSSJ-UHFFFAOYSA-N
XLogP3.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Imino-3H-phenothiazin-7-amine-hydrogen chloride (1:1)
CID 65043
7-Amino-3H-phenothiazin-3-iminium
CID 462371
Azure C
CID 135421845
Phenothiazone
CID 68485
7-Iminophenothiazin-3-amine;hydrochloride
CID 65045
2H-1,4-benzothiazin-3-amine
CID 820028
azure C cation
CID 135544496
(7-Aminophenothiazin-3-ylidene)-methyl-ammonium;chloride
CID 14274776
2-(Methylthio)phenyl isothiocyanate
CID 142840
1,5-Benzothiazepine
CID 20307232
3-Amino-7-(dimethylamino)phenothiazin-5-ium
CID 13736
N'-(2H-1,4-benzothiazin-3-yl)-N,N-dimethylacetamidine
CID 59437109

Frequently Asked Questions

What is the IUPAC name of cyclohepta[b][1,4]benzothiazine?
The IUPAC name of cyclohepta[b][1,4]benzothiazine (CID 13400362) is cyclohepta[b][1,4]benzothiazine.
What is the SMILES notation for cyclohepta[b][1,4]benzothiazine?
The canonical SMILES for cyclohepta[b][1,4]benzothiazine is C1=CC=C2Sc3ccccc3N=C2C=C1.
What is the InChIKey of cyclohepta[b][1,4]benzothiazine?
The InChIKey is VJNBVNZTZIOSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NS/c1-2-6-10-12(8-3-1)15-13-9-5-4-7-11(13)14-10/h1-9H.
What are the key properties of cyclohepta[b][1,4]benzothiazine?
cyclohepta[b][1,4]benzothiazine has a molecular weight of 211.29 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta[b][1,4]benzothiazine is sourced from PubChem (CID 13400362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).