2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one

C13H6FN3O5S — CID 4917291

IUPAC2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
SMILESO=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIInChI=1S/C13H6FN3O5S/c14-7-1-3-8(4-2-7)15-13(18)12-10(17(21)22)5-9(16(19)20)6-11(12)23-15/h1-6H
InChIKeyXNQGGNMXUSXFNJ-UHFFFAOYSA-N
MW335.27 g/mol
LogP3.01
Rot. Bonds3

About 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one

2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one (PubChem CID 4917291) has the molecular formula C13H6FN3O5S and a molecular weight of 335.27 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
PubChem CID4917291
Molecular FormulaC13H6FN3O5S
Molecular Weight335.27 g/mol
Exact Mass335.00
IUPAC Name2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one
SMILESO=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1
InChIInChI=1S/C13H6FN3O5S/c14-7-1-3-8(4-2-7)15-13(18)12-10(17(21)22)5-9(16(19)20)6-11(12)23-15/h1-6H
InChIKeyXNQGGNMXUSXFNJ-UHFFFAOYSA-N
XLogP3.01
TPSA108.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one (CID 4917291) is 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one is O=c1c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2sn1-c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one?
The InChIKey is XNQGGNMXUSXFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6FN3O5S/c14-7-1-3-8(4-2-7)15-13(18)12-10(17(21)22)5-9(16(19)20)6-11(12)23-15/h1-6H.
What are the key properties of 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one?
2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one has a molecular weight of 335.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4,6-dinitro-1,2-benzothiazol-3-one is sourced from PubChem (CID 4917291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).