2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile

C15H11N3O2S — CID 4151004

IUPAC2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H11N3O2S/c16-10-9-11-5-7-12(8-6-11)17-15-13-3-1-2-4-14(13)21(19,20)18-15/h1-8H,9H2,(H,17,18)
InChIKeyKBTLYQRBRMEJAY-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.31
Rot. Bonds2

About 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile

2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile (PubChem CID 4151004) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile
PubChem CID4151004
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile
SMILESN#CCc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C15H11N3O2S/c16-10-9-11-5-7-12(8-6-11)17-15-13-3-1-2-4-14(13)21(19,20)18-15/h1-8H,9H2,(H,17,18)
InChIKeyKBTLYQRBRMEJAY-UHFFFAOYSA-N
XLogP2.31
TPSA82.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile 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

N-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 2220129
1,1-dioxo-N-phenyl-1,2-benzothiazol-3-amine
CID 686902
(1,1-Dioxo-1H-1lambda*6*-benzo[d]isothiazol-3-yl)-o-tolyl-amine
CID 730903
N-(2,4-difluorophenyl)-N'-(phenylsulfonyl)benzenecarboximidamide
CID 5886354
N-[3-(trifluoromethyl)phenyl]-1,2-benzothiazol-3-amine 1,1-dioxide
CID 716638
N-(3-methylphenyl)-6-nitro-1,2-benzothiazol-3-amine 1,1-dioxide
CID 610243
N-mesityl-1,2-benzisothiazol-3-amine 1,1-dioxide
CID 733262
6-Nitro-3-(phenylamino)benzo[d]1,2-thiazole-1,1-dione
CID 4645817
3-[(2E)-2-[4-(dimethylamino)benzylidene]-1-(1,1-dioxido-1,2-benzothiazol-3-yl)hydrazinyl]propanenitrile
CID 9566026
N-(Phenyl-P-tolylamino-methylene)-benzenesulfonamide
CID 5664146
3-[(2,6-Diethylphenyl)amino]benzo[d]1,2-thiazoline-1,1-dione
CID 733224
N-(3-bromophenyl)-1,1-dioxo-1,2-benzothiazol-3-amine
CID 716640

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile (CID 4151004) is 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile is N#CCc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile?
The InChIKey is KBTLYQRBRMEJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c16-10-9-11-5-7-12(8-6-11)17-15-13-3-1-2-4-14(13)21(19,20)18-15/h1-8H,9H2,(H,17,18).
What are the key properties of 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile?
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile has a molecular weight of 297.34 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]phenyl]acetonitrile is sourced from PubChem (CID 4151004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).