3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile

C15H9ClN2S — CID 155931557

IUPAC3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile
SMILESCc1ccc2nc(-c3c(Cl)cccc3C#N)sc2c1
InChIInChI=1S/C15H9ClN2S/c1-9-5-6-12-13(7-9)19-15(18-12)14-10(8-17)3-2-4-11(14)16/h2-7H,1H3
InChIKeyKSFJECMRUIZFES-UHFFFAOYSA-N
MW284.77 g/mol
LogP4.80
Rot. Bonds1

About 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile

3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile (PubChem CID 155931557) has the molecular formula C15H9ClN2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile
PubChem CID155931557
Molecular FormulaC15H9ClN2S
Molecular Weight284.77 g/mol
Exact Mass284.02
IUPAC Name3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile
SMILESCc1ccc2nc(-c3c(Cl)cccc3C#N)sc2c1
InChIInChI=1S/C15H9ClN2S/c1-9-5-6-12-13(7-9)19-15(18-12)14-10(8-17)3-2-4-11(14)16/h2-7H,1H3
InChIKeyKSFJECMRUIZFES-UHFFFAOYSA-N
XLogP4.80
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
2-(2,6-difluorophenyl)-6-methyl-1,3-benzothiazole
CID 102236318
2-(2-chloro-6-fluorophenyl)-6-fluoro-1,3-benzothiazole
CID 102236316
2-chloro-6-methyl-1,3-benzothiazole
CID 2049866
4-chloro-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 63516010
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-3-methylbenzonitrile
CID 107106288
5-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzonitrile
CID 107926862
2-chloro-6-methylquinoline-4-carbonitrile
CID 83638097
6-chloro-2-methyl-1,3-benzothiazole-5-carbonitrile
CID 130063324
2-(2-bromophenyl)-6-methyl-1,3-benzothiazole
CID 50849818
2-amino-6-(6-methyl-1,3-benzothiazol-2-yl)phenol
CID 136980092
2-iodo-6-methyl-1,3-benzothiazole
CID 90078540

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile?
The IUPAC name of 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile (CID 155931557) is 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile.
What is the SMILES notation for 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile?
The canonical SMILES for 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile is Cc1ccc2nc(-c3c(Cl)cccc3C#N)sc2c1.
What is the InChIKey of 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile?
The InChIKey is KSFJECMRUIZFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S/c1-9-5-6-12-13(7-9)19-15(18-12)14-10(8-17)3-2-4-11(14)16/h2-7H,1H3.
What are the key properties of 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile?
3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile has a molecular weight of 284.77 g/mol, XLogP of 4.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(6-methyl-1,3-benzothiazol-2-yl)benzonitrile is sourced from PubChem (CID 155931557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).