5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile

C19H11N3S — CID 46888087

IUPAC5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile
SMILESN#Cc1cc(-c2ccc3scnc3c2)ccc1-c1cccnc1
InChIInChI=1S/C19H11N3S/c20-10-16-8-13(3-5-17(16)15-2-1-7-21-11-15)14-4-6-19-18(9-14)22-12-23-19/h1-9,11-12H
InChIKeyYINRDLFCSLEOLX-UHFFFAOYSA-N
MW313.39 g/mol
LogP4.90
Rot. Bonds2

About 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile

5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile (PubChem CID 46888087) has the molecular formula C19H11N3S and a molecular weight of 313.39 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile.

Molecular Properties

Compound Name5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile
PubChem CID46888087
Molecular FormulaC19H11N3S
Molecular Weight313.39 g/mol
Exact Mass313.07
IUPAC Name5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile
SMILESN#Cc1cc(-c2ccc3scnc3c2)ccc1-c1cccnc1
InChIInChI=1S/C19H11N3S/c20-10-16-8-13(3-5-17(16)15-2-1-7-21-11-15)14-4-6-19-18(9-14)22-12-23-19/h1-9,11-12H
InChIKeyYINRDLFCSLEOLX-UHFFFAOYSA-N
XLogP4.90
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Benzo[d]thiazol-2-yl)-1-benzylpyridin-1-ium bromide
CID 44660009
(2E)-2-benzothiazol-2-yl-3-(2-pyridyl)prop-2-enenitrile
CID 5730061
Benzothiazolium, 3-(1-naphthalenylmethyl)-, bromide
CID 2843279
2-Pyridin-4-yl-1,3-benzothiazole
CID 236319
3-(2-Methylbenzo[d]thiazol-5-yl)benzonitrile
CID 44427389
2-[4-(Pyridin-2-ylsulfanylmethyl)phenyl]-1,3-benzothiazole
CID 2797966
2-Phenyl-4-(2-methylbenzo[d]thiazol-5-yl)benzonitrile
CID 46888086
(2Z)-2-(1,3-benzothiazol-2-yl)-3-(pyridin-4-yl)prop-2-enenitrile
CID 5767382
2-[4-(Pyridin-1-ium-1-ylmethyl)phenyl]-1,3-benzothiazole
CID 2774331
4''-Fluoro-4-(2-methylbenzo[d]thiazol-5-yl)biphenyl-2-carbonitrile
CID 46888003
5-(Pyridin-4-yl)benzo[d]thiazol-2-amine
CID 51003380
1,3-Benzothiazol-2-ylmethyl 4-[(2,4-dimethylphenyl)methyl]piperazine-1-carbodithioate
CID 156011471

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile?
The IUPAC name of 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile (CID 46888087) is 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile.
What is the SMILES notation for 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile?
The canonical SMILES for 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile is N#Cc1cc(-c2ccc3scnc3c2)ccc1-c1cccnc1.
What is the InChIKey of 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile?
The InChIKey is YINRDLFCSLEOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3S/c20-10-16-8-13(3-5-17(16)15-2-1-7-21-11-15)14-4-6-19-18(9-14)22-12-23-19/h1-9,11-12H.
What are the key properties of 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile?
5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile has a molecular weight of 313.39 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-5-yl)-2-pyridin-3-ylbenzonitrile is sourced from PubChem (CID 46888087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).