7-nitro-5-(trifluoromethyl)-1,3-benzothiazole

C8H3F3N2O2S — CID 134815035

IUPAC7-nitro-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc2ncsc12
InChIInChI=1S/C8H3F3N2O2S/c9-8(10,11)4-1-5-7(16-3-12-5)6(2-4)13(14)15/h1-3H
InChIKeyWDBUNTLTAKUFKW-UHFFFAOYSA-N
MW248.19 g/mol
LogP3.22
Rot. Bonds1

About 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole

7-nitro-5-(trifluoromethyl)-1,3-benzothiazole (PubChem CID 134815035) has the molecular formula C8H3F3N2O2S and a molecular weight of 248.19 g/mol. Its IUPAC name is 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name7-nitro-5-(trifluoromethyl)-1,3-benzothiazole
PubChem CID134815035
Molecular FormulaC8H3F3N2O2S
Molecular Weight248.19 g/mol
Exact Mass247.99
IUPAC Name7-nitro-5-(trifluoromethyl)-1,3-benzothiazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc2ncsc12
InChIInChI=1S/C8H3F3N2O2S/c9-8(10,11)4-1-5-7(16-3-12-5)6(2-4)13(14)15/h1-3H
InChIKeyWDBUNTLTAKUFKW-UHFFFAOYSA-N
XLogP3.22
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole?
The IUPAC name of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole (CID 134815035) is 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole.
What is the SMILES notation for 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole?
The canonical SMILES for 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole is O=[N+]([O-])c1cc(C(F)(F)F)cc2ncsc12.
What is the InChIKey of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole?
The InChIKey is WDBUNTLTAKUFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O2S/c9-8(10,11)4-1-5-7(16-3-12-5)6(2-4)13(14)15/h1-3H.
What are the key properties of 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole?
7-nitro-5-(trifluoromethyl)-1,3-benzothiazole has a molecular weight of 248.19 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-5-(trifluoromethyl)-1,3-benzothiazole is sourced from PubChem (CID 134815035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).