2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile

C13H6ClN3S2 — CID 83077510

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(Sc2nc3ccccc3s2)c1
InChIInChI=1S/C13H6ClN3S2/c14-11-5-8(7-15)6-12(17-11)19-13-16-9-3-1-2-4-10(9)18-13/h1-6H
InChIKeyNUSABRAJKGPIKM-UHFFFAOYSA-N
MW303.80 g/mol
LogP4.37
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile (PubChem CID 83077510) has the molecular formula C13H6ClN3S2 and a molecular weight of 303.80 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile
PubChem CID83077510
Molecular FormulaC13H6ClN3S2
Molecular Weight303.80 g/mol
Exact Mass302.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile
SMILESN#Cc1cc(Cl)nc(Sc2nc3ccccc3s2)c1
InChIInChI=1S/C13H6ClN3S2/c14-11-5-8(7-15)6-12(17-11)19-13-16-9-3-1-2-4-10(9)18-13/h1-6H
InChIKeyNUSABRAJKGPIKM-UHFFFAOYSA-N
XLogP4.37
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
2-(6-chloropyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 60726972
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
2-chloro-6-(3,4-difluorophenyl)sulfanylpyridine-4-carbonitrile
CID 83077186
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
2-chloro-6-(1H-indol-2-ylsulfanyl)pyridine-4-carbonitrile
CID 83077192
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
4-(1,3-benzothiazol-2-ylsulfanyl)-1,3-thiazol-2-amine
CID 90885082
2-(6-methylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 78843311
4-(1,3-benzothiazol-2-ylsulfanyl)-6-hydrazinylpyrimidin-2-amine
CID 80924678
4-[3-(1,3-benzothiazol-2-yl)-5-cyanophenyl]benzene-1,2-dicarbonitrile
CID 167017568
2-(2-methylsulfanylpyrimidin-4-yl)sulfanyl-1,3-benzothiazole
CID 11837199

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile (CID 83077510) is 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile is N#Cc1cc(Cl)nc(Sc2nc3ccccc3s2)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile?
The InChIKey is NUSABRAJKGPIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3S2/c14-11-5-8(7-15)6-12(17-11)19-13-16-9-3-1-2-4-10(9)18-13/h1-6H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile has a molecular weight of 303.80 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile is sourced from PubChem (CID 83077510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).