1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione

C12H10N2O2S — CID 18989134

IUPAC1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc2snnc2c1
InChIInChI=1S/C12H10N2O2S/c15-10(7-1-2-7)6-11(16)8-3-4-12-9(5-8)13-14-17-12/h3-5,7H,1-2,6H2
InChIKeyBFPWRXYJBWRNBG-UHFFFAOYSA-N
MW246.29 g/mol
LogP2.24
Rot. Bonds4

About 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione

1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione (PubChem CID 18989134) has the molecular formula C12H10N2O2S and a molecular weight of 246.29 g/mol. Its IUPAC name is 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione.

Molecular Properties

Compound Name1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione
PubChem CID18989134
Molecular FormulaC12H10N2O2S
Molecular Weight246.29 g/mol
Exact Mass246.05
IUPAC Name1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione
SMILESO=C(CC(=O)C1CC1)c1ccc2snnc2c1
InChIInChI=1S/C12H10N2O2S/c15-10(7-1-2-7)6-11(16)8-3-4-12-9(5-8)13-14-17-12/h3-5,7H,1-2,6H2
InChIKeyBFPWRXYJBWRNBG-UHFFFAOYSA-N
XLogP2.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-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

Related Compounds

Acibenzolar-S-Methyl
CID 86412
Acibenzolar
CID 10171321
N-methyl-1,2,3-benzothiadiazole-5-carboxamide
CID 5309299
1,2,3-Benzothiadiazole-5-carbaldehyde
CID 18504697
N-cyclopropyl-1,2,3-benzothiadiazole-5-carboxamide
CID 1072939
1-(1,2,3-Benzothiadiazol-7-yl)ethanone
CID 816703
N,N-Diallyl-1,2,3-benzothiadiazole-5-carboxamide
CID 707570
N-tert-butyl-1,2,3-benzothiadiazole-5-carboxamide
CID 1092687
Benzo[d][1,2,3]thiadiazole-7-carbaldehyde
CID 14835681
2-(6-Fluoro-1,2,3-benzothiadiazole-7-carbonyl)-5,5-dimethylcyclohexane-1,3-dione
CID 54016342
2-(4-Fluoro-1,2,3-benzothiadiazole-7-carbonyl)cyclohexane-1,3-dione
CID 54539427
2-(1,2,3-Benzothiadiazol-5-yl)-4-fluorobenzamide
CID 17857802

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione?
The IUPAC name of 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione (CID 18989134) is 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione.
What is the SMILES notation for 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione?
The canonical SMILES for 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione is O=C(CC(=O)C1CC1)c1ccc2snnc2c1.
What is the InChIKey of 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione?
The InChIKey is BFPWRXYJBWRNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2S/c15-10(7-1-2-7)6-11(16)8-3-4-12-9(5-8)13-14-17-12/h3-5,7H,1-2,6H2.
What are the key properties of 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione?
1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione has a molecular weight of 246.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3-benzothiadiazol-5-yl)-3-cyclopropylpropane-1,3-dione is sourced from PubChem (CID 18989134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).