5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile

C20H12N2S — CID 46888086

IUPAC5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccc3scnc3c2)ccc1-c1ccccc1
InChIInChI=1S/C20H12N2S/c21-12-17-10-15(6-8-18(17)14-4-2-1-3-5-14)16-7-9-20-19(11-16)22-13-23-20/h1-11,13H
InChIKeyJZWOETATNMCUMV-UHFFFAOYSA-N
MW312.40 g/mol
LogP5.50
Rot. Bonds2

About 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile

5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile (PubChem CID 46888086) has the molecular formula C20H12N2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile
PubChem CID46888086
Molecular FormulaC20H12N2S
Molecular Weight312.40 g/mol
Exact Mass312.07
IUPAC Name5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccc3scnc3c2)ccc1-c1ccccc1
InChIInChI=1S/C20H12N2S/c21-12-17-10-15(6-8-18(17)14-4-2-1-3-5-14)16-7-9-20-19(11-16)22-13-23-20/h1-11,13H
InChIKeyJZWOETATNMCUMV-UHFFFAOYSA-N
XLogP5.50
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.40
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile 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 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile?
The IUPAC name of 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile (CID 46888086) is 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile.
What is the SMILES notation for 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile?
The canonical SMILES for 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile is N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1ccccc1.
What is the InChIKey of 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile?
The InChIKey is JZWOETATNMCUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2S/c21-12-17-10-15(6-8-18(17)14-4-2-1-3-5-14)16-7-9-20-19(11-16)22-13-23-20/h1-11,13H.
What are the key properties of 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile?
5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile has a molecular weight of 312.40 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-5-yl)-2-phenylbenzonitrile is sourced from PubChem (CID 46888086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).