5-methyl-1,3-benzothiazole-6-carbonitrile

C9H6N2S — CID 129148958

IUPAC5-methyl-1,3-benzothiazole-6-carbonitrile
SMILESCc1cc2ncsc2cc1C#N
InChIInChI=1S/C9H6N2S/c1-6-2-8-9(12-5-11-8)3-7(6)4-10/h2-3,5H,1H3
InChIKeyBEHJRNUIKBYIEM-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.48
Rot. Bonds

About 5-methyl-1,3-benzothiazole-6-carbonitrile

5-methyl-1,3-benzothiazole-6-carbonitrile (PubChem CID 129148958) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 5-methyl-1,3-benzothiazole-6-carbonitrile.

Molecular Properties

Compound Name5-methyl-1,3-benzothiazole-6-carbonitrile
PubChem CID129148958
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name5-methyl-1,3-benzothiazole-6-carbonitrile
SMILESCc1cc2ncsc2cc1C#N
InChIInChI=1S/C9H6N2S/c1-6-2-8-9(12-5-11-8)3-7(6)4-10/h2-3,5H,1H3
InChIKeyBEHJRNUIKBYIEM-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

1,3-benzothiazole-5-carbonitrile
CID 10702104
5-ethoxy-6-methyl-1,3-benzothiazole
CID 22609016
5-fluoro-6-methyl-1,3-benzothiazole;propane
CID 143386612
5-bromo-1,3-benzothiazole-7-carbonitrile
CID 131449522
6-methyl-5-thiophen-2-yl-1,3-benzothiazole
CID 174683286
2-[1,3-benzothiazol-5-yl(hydroxy)methylidene]propanedinitrile
CID 121276903
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
4-(1,3-benzothiazol-6-ylamino)-2-fluorobenzonitrile
CID 107805491
[1,3]thiazolo[5,4-g]quinoxaline
CID 45077795
azane;5-methyl-1,3-benzothiazole
CID 174920703
2-(bromomethyl)-5-methyl-1-benzothiophene-6-carbonitrile
CID 131034293
2-(1,3-benzothiazol-5-yl)acetonitrile
CID 82490527

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-benzothiazole-6-carbonitrile?
The IUPAC name of 5-methyl-1,3-benzothiazole-6-carbonitrile (CID 129148958) is 5-methyl-1,3-benzothiazole-6-carbonitrile.
What is the SMILES notation for 5-methyl-1,3-benzothiazole-6-carbonitrile?
The canonical SMILES for 5-methyl-1,3-benzothiazole-6-carbonitrile is Cc1cc2ncsc2cc1C#N.
What is the InChIKey of 5-methyl-1,3-benzothiazole-6-carbonitrile?
The InChIKey is BEHJRNUIKBYIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-6-2-8-9(12-5-11-8)3-7(6)4-10/h2-3,5H,1H3.
What are the key properties of 5-methyl-1,3-benzothiazole-6-carbonitrile?
5-methyl-1,3-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 5-methyl-1,3-benzothiazole-6-carbonitrile is sourced from PubChem (CID 129148958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).