1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole

C17H17FN2S — CID 118040946

IUPAC1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole
SMILESCN1SN(CC2CC2)c2ccc(-c3ccccc3F)cc21
InChIInChI=1S/C17H17FN2S/c1-19-17-10-13(14-4-2-3-5-15(14)18)8-9-16(17)20(21-19)11-12-6-7-12/h2-5,8-10,12H,6-7,11H2,1H3
InChIKeyGMZAPLITPNSPCL-UHFFFAOYSA-N
MW300.40 g/mol
LogP4.72
Rot. Bonds3

About 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole

1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole (PubChem CID 118040946) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole
PubChem CID118040946
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole
SMILESCN1SN(CC2CC2)c2ccc(-c3ccccc3F)cc21
InChIInChI=1S/C17H17FN2S/c1-19-17-10-13(14-4-2-3-5-15(14)18)8-9-16(17)20(21-19)11-12-6-7-12/h2-5,8-10,12H,6-7,11H2,1H3
InChIKeyGMZAPLITPNSPCL-UHFFFAOYSA-N
XLogP4.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole 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 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole (CID 118040946) is 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole is CN1SN(CC2CC2)c2ccc(-c3ccccc3F)cc21.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole?
The InChIKey is GMZAPLITPNSPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c1-19-17-10-13(14-4-2-3-5-15(14)18)8-9-16(17)20(21-19)11-12-6-7-12/h2-5,8-10,12H,6-7,11H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole?
1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole has a molecular weight of 300.40 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(2-fluorophenyl)-3-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 118040946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).