2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile

C15H10N2S2 — CID 107110768

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1nc2ccccc2s1
InChIInChI=1S/C15H10N2S2/c1-10-5-4-6-11(9-16)14(10)19-15-17-12-7-2-3-8-13(12)18-15/h2-8H,1H3
InChIKeyAQAYVXXTYVGOHM-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.63
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile (PubChem CID 107110768) has the molecular formula C15H10N2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
PubChem CID107110768
Molecular FormulaC15H10N2S2
Molecular Weight282.39 g/mol
Exact Mass282.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
SMILESCc1cccc(C#N)c1Sc1nc2ccccc2s1
InChIInChI=1S/C15H10N2S2/c1-10-5-4-6-11(9-16)14(10)19-15-17-12-7-2-3-8-13(12)18-15/h2-8H,1H3
InChIKeyAQAYVXXTYVGOHM-UHFFFAOYSA-N
XLogP4.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
3-methyl-2-pyridin-2-ylsulfanylbenzonitrile
CID 107110785
2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile
CID 83077510
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
7-(1,3-benzothiazol-2-ylsulfanylamino)-4-methyl-1H-indole-3-carbonitrile
CID 170949597
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
2-methylsulfanyl-1,3-benzothiazole-4-carbonitrile
CID 141046586
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
2-(1,3-benzothiazol-2-ylsulfanyl)-4,6-dimethylpyridine-3-carboxylic acid
CID 60678696
2-(3,7-dimethylquinolin-2-yl)sulfanyl-1,3-benzothiazole
CID 2313642
2-[(5-bromo-4-methyl-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114870822

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile (CID 107110768) is 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile is Cc1cccc(C#N)c1Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile?
The InChIKey is AQAYVXXTYVGOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2/c1-10-5-4-6-11(9-16)14(10)19-15-17-12-7-2-3-8-13(12)18-15/h2-8H,1H3.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile has a molecular weight of 282.39 g/mol, XLogP of 4.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile is sourced from PubChem (CID 107110768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).