7-methyl-1,2-benzothiazole-6-carbonitrile

C9H6N2S — CID 130064190

IUPAC7-methyl-1,2-benzothiazole-6-carbonitrile
SMILESCc1c(C#N)ccc2cnsc12
InChIInChI=1S/C9H6N2S/c1-6-7(4-10)2-3-8-5-11-12-9(6)8/h2-3,5H,1H3
InChIKeyJRAXRTCPRIFGCN-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.48
Rot. Bonds

About 7-methyl-1,2-benzothiazole-6-carbonitrile

7-methyl-1,2-benzothiazole-6-carbonitrile (PubChem CID 130064190) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 7-methyl-1,2-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name7-methyl-1,2-benzothiazole-6-carbonitrile
PubChem CID130064190
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name7-methyl-1,2-benzothiazole-6-carbonitrile
SMILESCc1c(C#N)ccc2cnsc12
InChIInChI=1S/C9H6N2S/c1-6-7(4-10)2-3-8-5-11-12-9(6)8/h2-3,5H,1H3
InChIKeyJRAXRTCPRIFGCN-UHFFFAOYSA-N
XLogP2.48
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-methoxy-1,2-benzothiazol-7-yl)naphthalene-1-carbonitrile
CID 131985771
6-methoxy-[1,2]thiazolo[5,4-b]pyridine-5-carbonitrile
CID 82403526
O-[[7-(4-cyano-3-fluorophenyl)-1,2-benzothiazol-6-yl]] N,N-dimethylcarbamothioate
CID 142739260
3-methylbenzene-1,2,4-tricarbonitrile
CID 54234334
3-amino-7-methyl-1-benzothiophene-6-carbonitrile
CID 130803323
1,2-benzothiazole-6-carbonitrile
CID 69163321
tert-butyl 2-[[7-(4-cyanonaphthalen-1-yl)-1,2-benzothiazol-6-yl]sulfanyl]-2-methylpropanoate
CID 131985784
3-(6-sulfanyl-1,2-benzothiazol-7-yl)benzonitrile
CID 175011719
5-methylsulfanyl-1,2-thiazole-4-carbonitrile
CID 82416073
4-methyl-2-oxobenzimidazole-5-carbonitrile
CID 150834155
2-amino-3-methylpyridine-4-carbonitrile
CID 119015865
2-chloro-3-methylpyridine-4-carbonitrile
CID 58188815

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1,2-benzothiazole-6-carbonitrile?
The IUPAC name of 7-methyl-1,2-benzothiazole-6-carbonitrile (CID 130064190) is 7-methyl-1,2-benzothiazole-6-carbonitrile.
What is the SMILES notation for 7-methyl-1,2-benzothiazole-6-carbonitrile?
The canonical SMILES for 7-methyl-1,2-benzothiazole-6-carbonitrile is Cc1c(C#N)ccc2cnsc12.
What is the InChIKey of 7-methyl-1,2-benzothiazole-6-carbonitrile?
The InChIKey is JRAXRTCPRIFGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-6-7(4-10)2-3-8-5-11-12-9(6)8/h2-3,5H,1H3.
What are the key properties of 7-methyl-1,2-benzothiazole-6-carbonitrile?
7-methyl-1,2-benzothiazole-6-carbonitrile has a molecular weight of 174.23 g/mol, XLogP of 2.48, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1,2-benzothiazole-6-carbonitrile is sourced from PubChem (CID 130064190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).