2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile

C15H10N2S2 — CID 575833

IUPAC2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C15H10N2S2/c16-9-11-5-1-2-6-12(11)10-18-15-17-13-7-3-4-8-14(13)19-15/h1-8H,10H2
InChIKeyJXDFCPFDCFADDW-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.46
Rot. Bonds3

About 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile

2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile (PubChem CID 575833) has the molecular formula C15H10N2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
PubChem CID575833
Molecular FormulaC15H10N2S2
Molecular Weight282.39 g/mol
Exact Mass282.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
SMILESN#Cc1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C15H10N2S2/c16-9-11-5-1-2-6-12(11)10-18-15-17-13-7-3-4-8-14(13)19-15/h1-8H,10H2
InChIKeyJXDFCPFDCFADDW-UHFFFAOYSA-N
XLogP4.46
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4666208
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
[(1R)-1-cyanoethyl] 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzoate
CID 7803319
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 9070503

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile (CID 575833) is 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile is N#Cc1ccccc1CSc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile?
The InChIKey is JXDFCPFDCFADDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2S2/c16-9-11-5-1-2-6-12(11)10-18-15-17-13-7-3-4-8-14(13)19-15/h1-8H,10H2.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile?
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile has a molecular weight of 282.39 g/mol, XLogP of 4.46, 3 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-ylsulfanylmethyl)benzonitrile is sourced from PubChem (CID 575833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).