5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile

C9H3F3N2S — CID 10609373

IUPAC5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C9H3F3N2S/c10-9(11,12)5-1-2-7-6(3-5)14-8(4-13)15-7/h1-3H
InChIKeyBVMFYBPWYIOKQO-UHFFFAOYSA-N
MW228.20 g/mol
LogP3.19
Rot. Bonds

About 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile

5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile (PubChem CID 10609373) has the molecular formula C9H3F3N2S and a molecular weight of 228.20 g/mol. Its IUPAC name is 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile
PubChem CID10609373
Molecular FormulaC9H3F3N2S
Molecular Weight228.20 g/mol
Exact Mass228.00
IUPAC Name5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile
SMILESN#Cc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C9H3F3N2S/c10-9(11,12)5-1-2-7-6(3-5)14-8(4-13)15-7/h1-3H
InChIKeyBVMFYBPWYIOKQO-UHFFFAOYSA-N
XLogP3.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile (CID 10609373) is 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile is N#Cc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
The InChIKey is BVMFYBPWYIOKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3F3N2S/c10-9(11,12)5-1-2-7-6(3-5)14-8(4-13)15-7/h1-3H.
What are the key properties of 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile?
5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile has a molecular weight of 228.20 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 10609373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).