3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile

C14H9N3OS — CID 55176316

IUPAC3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C14H9N3OS/c15-8-9-2-1-3-11(6-9)18-14-17-12-5-4-10(16)7-13(12)19-14/h1-7H,16H2
InChIKeySHTWMSHDGFBPMO-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.54
Rot. Bonds2

About 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile

3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile (PubChem CID 55176316) has the molecular formula C14H9N3OS and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile
PubChem CID55176316
Molecular FormulaC14H9N3OS
Molecular Weight267.31 g/mol
Exact Mass267.05
IUPAC Name3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile
SMILESN#Cc1cccc(Oc2nc3ccc(N)cc3s2)c1
InChIInChI=1S/C14H9N3OS/c15-8-9-2-1-3-11(6-9)18-14-17-12-5-4-10(16)7-13(12)19-14/h1-7H,16H2
InChIKeySHTWMSHDGFBPMO-UHFFFAOYSA-N
XLogP3.54
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-tert-butylphenoxy)-1,3-benzothiazol-6-amine
CID 63456627
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
2-(4-bromophenoxy)-1,3-benzothiazol-6-amine
CID 55175741
2-quinolin-7-yloxy-1,3-benzothiazol-6-amine
CID 107313184
3-[[(6-amino-1,3-benzothiazol-2-yl)-methylamino]methyl]benzonitrile
CID 63231223
3-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]benzonitrile
CID 61368824
3-[(4-bromo-1,3-thiazol-2-yl)oxy]benzonitrile
CID 79400583
4-chloro-2-(3-cyanophenoxy)-1,3-thiazole-5-carboxylic acid
CID 80693087
3-[(4-amino-6-chloro-2-pyridinyl)oxy]benzonitrile
CID 114070670
calcium;3-(4-amino-2-chlorophenoxy)benzonitrile;dichloride
CID 172810824
6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
5-amino-2-(3-cyanophenoxy)benzenesulfonamide
CID 78985266

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile?
The IUPAC name of 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile (CID 55176316) is 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile.
What is the SMILES notation for 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile?
The canonical SMILES for 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile is N#Cc1cccc(Oc2nc3ccc(N)cc3s2)c1.
What is the InChIKey of 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile?
The InChIKey is SHTWMSHDGFBPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS/c15-8-9-2-1-3-11(6-9)18-14-17-12-5-4-10(16)7-13(12)19-14/h1-7H,16H2.
What are the key properties of 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile?
3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile has a molecular weight of 267.31 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzothiazol-2-yl)oxy]benzonitrile is sourced from PubChem (CID 55176316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).