2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile

C14H9N3S — CID 10514897

IUPAC2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc3ccccc3s2)ccc1N
InChIInChI=1S/C14H9N3S/c15-8-10-7-9(5-6-11(10)16)14-17-12-3-1-2-4-13(12)18-14/h1-7H,16H2
InChIKeyKANSGSDVVOUGAX-UHFFFAOYSA-N
MW251.31 g/mol
LogP3.42
Rot. Bonds1

About 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile

2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile (PubChem CID 10514897) has the molecular formula C14H9N3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile
PubChem CID10514897
Molecular FormulaC14H9N3S
Molecular Weight251.31 g/mol
Exact Mass251.05
IUPAC Name2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile
SMILESN#Cc1cc(-c2nc3ccccc3s2)ccc1N
InChIInChI=1S/C14H9N3S/c15-8-10-7-9(5-6-11(10)16)14-17-12-3-1-2-4-13(12)18-14/h1-7H,16H2
InChIKeyKANSGSDVVOUGAX-UHFFFAOYSA-N
XLogP3.42
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile (CID 10514897) is 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile is N#Cc1cc(-c2nc3ccccc3s2)ccc1N.
What is the InChIKey of 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile?
The InChIKey is KANSGSDVVOUGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3S/c15-8-10-7-9(5-6-11(10)16)14-17-12-3-1-2-4-13(12)18-14/h1-7H,16H2.
What are the key properties of 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile?
2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile has a molecular weight of 251.31 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 10514897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).