5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile

C9H7FN2S — CID 175748466

IUPAC5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile
SMILESCN1Cc2c(ccc(F)c2C#N)S1
InChIInChI=1S/C9H7FN2S/c1-12-5-7-6(4-11)8(10)2-3-9(7)13-12/h2-3H,5H2,1H3
InChIKeyFFJSJNBOUSEOMZ-UHFFFAOYSA-N
MW194.23 g/mol
LogP2.15
Rot. Bonds

About 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile

5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile (PubChem CID 175748466) has the molecular formula C9H7FN2S and a molecular weight of 194.23 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile
PubChem CID175748466
Molecular FormulaC9H7FN2S
Molecular Weight194.23 g/mol
Exact Mass194.03
IUPAC Name5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile
SMILESCN1Cc2c(ccc(F)c2C#N)S1
InChIInChI=1S/C9H7FN2S/c1-12-5-7-6(4-11)8(10)2-3-9(7)13-12/h2-3H,5H2,1H3
InChIKeyFFJSJNBOUSEOMZ-UHFFFAOYSA-N
XLogP2.15
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile?
The IUPAC name of 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile (CID 175748466) is 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile.
What is the SMILES notation for 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile?
The canonical SMILES for 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile is CN1Cc2c(ccc(F)c2C#N)S1.
What is the InChIKey of 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile?
The InChIKey is FFJSJNBOUSEOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2S/c1-12-5-7-6(4-11)8(10)2-3-9(7)13-12/h2-3H,5H2,1H3.
What are the key properties of 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile?
5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile has a molecular weight of 194.23 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3H-1,2-benzothiazole-4-carbonitrile is sourced from PubChem (CID 175748466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).