3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

C15H11ClN2O2S — CID 10018818

IUPAC3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1C(c2ccc(Cl)cc2)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C15H11ClN2O2S/c16-11-7-5-10(6-8-11)15-14(9-17)21(19,20)13-4-2-1-3-12(13)18-15/h1-8,14-15,18H
InChIKeyNVSVRADWBOQMJD-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.17
Rot. Bonds1

About 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile

3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (PubChem CID 10018818) has the molecular formula C15H11ClN2O2S and a molecular weight of 318.79 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
PubChem CID10018818
Molecular FormulaC15H11ClN2O2S
Molecular Weight318.79 g/mol
Exact Mass318.02
IUPAC Name3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile
SMILESN#CC1C(c2ccc(Cl)cc2)Nc2ccccc2S1(=O)=O
InChIInChI=1S/C15H11ClN2O2S/c16-11-7-5-10(6-8-11)15-14(9-17)21(19,20)13-4-2-1-3-12(13)18-15/h1-8,14-15,18H
InChIKeyNVSVRADWBOQMJD-UHFFFAOYSA-N
XLogP3.17
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile 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 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The IUPAC name of 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile (CID 10018818) is 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The canonical SMILES for 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is N#CC1C(c2ccc(Cl)cc2)Nc2ccccc2S1(=O)=O.
What is the InChIKey of 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
The InChIKey is NVSVRADWBOQMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O2S/c16-11-7-5-10(6-8-11)15-14(9-17)21(19,20)13-4-2-1-3-12(13)18-15/h1-8,14-15,18H.
What are the key properties of 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile?
3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile has a molecular weight of 318.79 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazine-2-carbonitrile is sourced from PubChem (CID 10018818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).