6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

C16H12N2O2S — CID 59248628

IUPAC6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILES[2H]C([2H])([2H])Oc1ccc(COc2ccc3nc(C#N)sc3c2)cc1
InChIInChI=1S/C16H12N2O2S/c1-19-12-4-2-11(3-5-12)10-20-13-6-7-14-15(8-13)21-16(9-17)18-14/h2-8H,10H2,1H3/i1D3
InChIKeyNIMNTWREDJPXCD-FIBGUPNXSA-N
MW299.37 g/mol
LogP3.76
Rot. Bonds5

About 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile

6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (PubChem CID 59248628) has the molecular formula C16H12N2O2S and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
PubChem CID59248628
Molecular FormulaC16H12N2O2S
Molecular Weight299.37 g/mol
Exact Mass299.08
IUPAC Name6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
SMILES[2H]C([2H])([2H])Oc1ccc(COc2ccc3nc(C#N)sc3c2)cc1
InChIInChI=1S/C16H12N2O2S/c1-19-12-4-2-11(3-5-12)10-20-13-6-7-14-15(8-13)21-16(9-17)18-14/h2-8H,10H2,1H3/i1D3
InChIKeyNIMNTWREDJPXCD-FIBGUPNXSA-N
XLogP3.76
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-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

Related Compounds

6-butoxy-1,3-benzothiazole-2-carbonitrile
CID 130461689
[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl] octanoate
CID 153366591
ethane;6-[[3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 144534720
6-[[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 71256685
6-[[2-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile
CID 58797707
N-[4-[(2-cyano-1,3-benzothiazol-6-yl)oxymethyl]phenyl]-N,3-dimethyl-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)butanamide
CID 71292646
N-methyl-6-[(4-methylphenyl)methoxy]-1,3-benzothiazol-2-amine
CID 82548439
N-methyl-6-phenylmethoxy-1,3-benzothiazol-2-amine
CID 82549612
tert-butyl N-[3-[(2-cyano-1,3-benzothiazol-6-yl)oxy]propyl]carbamate
CID 58797688
6-[(4-fluorophenyl)methoxy]-1,3-benzothiazol-2-amine
CID 17244955
4-[(2-methyl-1,3-benzothiazol-6-yl)oxymethyl]benzoic acid
CID 82189810
6-cyclononyloxy-1,3-benzothiazole-2-carbonitrile
CID 155231565

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile (CID 59248628) is 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is [2H]C([2H])([2H])Oc1ccc(COc2ccc3nc(C#N)sc3c2)cc1.
What is the InChIKey of 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
The InChIKey is NIMNTWREDJPXCD-FIBGUPNXSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-19-12-4-2-11(3-5-12)10-20-13-6-7-14-15(8-13)21-16(9-17)18-14/h2-8H,10H2,1H3/i1D3.
What are the key properties of 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile?
6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile has a molecular weight of 299.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(trideuteriomethoxy)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 59248628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).