2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione

C19H14N2O3S — CID 54510362

IUPAC2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1C(=O)c1cccc2nnsc12
InChIInChI=1S/C19H14N2O3S/c22-15-9-12(11-5-2-1-3-6-11)10-16(23)17(15)18(24)13-7-4-8-14-19(13)25-21-20-14/h1-8,12,17H,9-10H2
InChIKeyYIRBOCDWLJGEGR-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.21
Rot. Bonds3

About 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione

2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione (PubChem CID 54510362) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione
PubChem CID54510362
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione
SMILESO=C1CC(c2ccccc2)CC(=O)C1C(=O)c1cccc2nnsc12
InChIInChI=1S/C19H14N2O3S/c22-15-9-12(11-5-2-1-3-6-11)10-16(23)17(15)18(24)13-7-4-8-14-19(13)25-21-20-14/h1-8,12,17H,9-10H2
InChIKeyYIRBOCDWLJGEGR-UHFFFAOYSA-N
XLogP3.21
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione?
The IUPAC name of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione (CID 54510362) is 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione.
What is the SMILES notation for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione?
The canonical SMILES for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione is O=C1CC(c2ccccc2)CC(=O)C1C(=O)c1cccc2nnsc12.
What is the InChIKey of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione?
The InChIKey is YIRBOCDWLJGEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c22-15-9-12(11-5-2-1-3-6-11)10-16(23)17(15)18(24)13-7-4-8-14-19(13)25-21-20-14/h1-8,12,17H,9-10H2.
What are the key properties of 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione?
2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione has a molecular weight of 350.40 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3-benzothiadiazole-7-carbonyl)-5-phenylcyclohexane-1,3-dione is sourced from PubChem (CID 54510362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).