2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione

C15H13FN2O3S — CID 54016342

IUPAC2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2c(F)ccc3nnsc23)C(=O)C1
InChIInChI=1S/C15H13FN2O3S/c1-15(2)5-9(19)12(10(20)6-15)13(21)11-7(16)3-4-8-14(11)22-18-17-8/h3-4,12H,5-6H2,1-2H3
InChIKeyKVWWCTNODFWIHZ-UHFFFAOYSA-N
MW320.35 g/mol
LogP2.59
Rot. Bonds2

About 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione

2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 54016342) has the molecular formula C15H13FN2O3S and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
PubChem CID54016342
Molecular FormulaC15H13FN2O3S
Molecular Weight320.35 g/mol
Exact Mass320.06
IUPAC Name2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(=O)c2c(F)ccc3nnsc23)C(=O)C1
InChIInChI=1S/C15H13FN2O3S/c1-15(2)5-9(19)12(10(20)6-15)13(21)11-7(16)3-4-8-14(11)22-18-17-8/h3-4,12H,5-6H2,1-2H3
InChIKeyKVWWCTNODFWIHZ-UHFFFAOYSA-N
XLogP2.59
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione (CID 54016342) is 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(=O)c2c(F)ccc3nnsc23)C(=O)C1.
What is the InChIKey of 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is KVWWCTNODFWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S/c1-15(2)5-9(19)12(10(20)6-15)13(21)11-7(16)3-4-8-14(11)22-18-17-8/h3-4,12H,5-6H2,1-2H3.
What are the key properties of 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione?
2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 320.35 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 54016342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).