2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile

C14H7ClN2S2 — CID 63538431

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C14H7ClN2S2/c15-10-5-6-12(9(7-10)8-16)18-14-17-11-3-1-2-4-13(11)19-14/h1-7H
InChIKeyJJHZJTGYENBENM-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.97
Rot. Bonds2

About 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile

2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile (PubChem CID 63538431) has the molecular formula C14H7ClN2S2 and a molecular weight of 302.81 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
PubChem CID63538431
Molecular FormulaC14H7ClN2S2
Molecular Weight302.81 g/mol
Exact Mass301.97
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
SMILESN#Cc1cc(Cl)ccc1Sc1nc2ccccc2s1
InChIInChI=1S/C14H7ClN2S2/c15-10-5-6-12(9(7-10)8-16)18-14-17-11-3-1-2-4-13(11)19-14/h1-7H
InChIKeyJJHZJTGYENBENM-UHFFFAOYSA-N
XLogP4.97
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-6-chloropyridine-4-carbonitrile
CID 83077510
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-4-chlorobenzonitrile
CID 63081948
2-(1,3-benzothiazol-2-ylsulfanyl)-3-methylbenzonitrile
CID 107110768
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]aniline
CID 168580486
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 4666208
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
4-(1,3-benzothiazol-2-ylsulfanyl)-3,5-dichloroaniline
CID 106891279
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
4-(1,3-benzothiazol-2-ylsulfanyl)-3-bromobenzoic acid
CID 82800722
dimethyl (E)-2-[2-(1,3-benzothiazol-2-ylsulfanyl)-5-chloroanilino]but-2-enedioate
CID 168566757
N-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-2-cyanoacetamide
CID 168524356

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile (CID 63538431) is 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile is N#Cc1cc(Cl)ccc1Sc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile?
The InChIKey is JJHZJTGYENBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClN2S2/c15-10-5-6-12(9(7-10)8-16)18-14-17-11-3-1-2-4-13(11)19-14/h1-7H.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile?
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile has a molecular weight of 302.81 g/mol, XLogP of 4.97, 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)-5-chlorobenzonitrile is sourced from PubChem (CID 63538431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).