3-oxophenothiazine-2-carbonitrile

C13H6N2OS — CID 71385021

IUPAC3-oxophenothiazine-2-carbonitrile
SMILESN#Cc1cc2nc3ccccc3sc-2cc1=O
InChIInChI=1S/C13H6N2OS/c14-7-8-5-10-13(6-11(8)16)17-12-4-2-1-3-9(12)15-10/h1-6H
InChIKeyJHJZYUCBWMFQCY-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.63
Rot. Bonds

About 3-oxophenothiazine-2-carbonitrile

3-oxophenothiazine-2-carbonitrile (PubChem CID 71385021) has the molecular formula C13H6N2OS and a molecular weight of 238.27 g/mol. Its IUPAC name is 3-oxophenothiazine-2-carbonitrile.

Molecular Properties

Compound Name3-oxophenothiazine-2-carbonitrile
PubChem CID71385021
Molecular FormulaC13H6N2OS
Molecular Weight238.27 g/mol
Exact Mass238.02
IUPAC Name3-oxophenothiazine-2-carbonitrile
SMILESN#Cc1cc2nc3ccccc3sc-2cc1=O
InChIInChI=1S/C13H6N2OS/c14-7-8-5-10-13(6-11(8)16)17-12-4-2-1-3-9(12)15-10/h1-6H
InChIKeyJHJZYUCBWMFQCY-UHFFFAOYSA-N
XLogP2.63
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-butylsulfanylphenothiazin-3-one
CID 13240421
5-(1,3-benzothiazol-2-yl)-2-iodothiophene-3-carbonitrile
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phenothiazin-3-ylideneazanium
CID 88897995
2-oxothiochromene-3-carbonitrile
CID 102371512
hexane;phenothiazin-3-one
CID 170982113
2-(1-benzothiophen-2-yl)-4-methylquinoline
CID 71817881
2-(1-benzothiophen-2-yl)pyrrolo[3,2-b]pyrrole-5,6-dione
CID 141406311
6-(1-benzothiophen-2-yl)-2-(ethylamino)pyridine-3-carbonitrile
CID 114911037
N-phenylphenothiazin-3-imine
CID 11219951
2-(dimethylamino)-1-fluorophenothiazin-3-one
CID 123742756
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431

Frequently Asked Questions

What is the IUPAC name of 3-oxophenothiazine-2-carbonitrile?
The IUPAC name of 3-oxophenothiazine-2-carbonitrile (CID 71385021) is 3-oxophenothiazine-2-carbonitrile.
What is the SMILES notation for 3-oxophenothiazine-2-carbonitrile?
The canonical SMILES for 3-oxophenothiazine-2-carbonitrile is N#Cc1cc2nc3ccccc3sc-2cc1=O.
What is the InChIKey of 3-oxophenothiazine-2-carbonitrile?
The InChIKey is JHJZYUCBWMFQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N2OS/c14-7-8-5-10-13(6-11(8)16)17-12-4-2-1-3-9(12)15-10/h1-6H.
What are the key properties of 3-oxophenothiazine-2-carbonitrile?
3-oxophenothiazine-2-carbonitrile has a molecular weight of 238.27 g/mol, XLogP of 2.63, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxophenothiazine-2-carbonitrile is sourced from PubChem (CID 71385021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).