1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole

C16H16FN3S — CID 118040877

IUPAC1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole
SMILESCN1SN(CC2CC2)c2ccc(-c3cccnc3F)cc21
InChIInChI=1S/C16H16FN3S/c1-19-15-9-12(13-3-2-8-18-16(13)17)6-7-14(15)20(21-19)10-11-4-5-11/h2-3,6-9,11H,4-5,10H2,1H3
InChIKeyLEPKPIHRPGPUQY-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.12
Rot. Bonds3

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

1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole (PubChem CID 118040877) has the molecular formula C16H16FN3S and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole
PubChem CID118040877
Molecular FormulaC16H16FN3S
Molecular Weight301.39 g/mol
Exact Mass301.10
IUPAC Name1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole
SMILESCN1SN(CC2CC2)c2ccc(-c3cccnc3F)cc21
InChIInChI=1S/C16H16FN3S/c1-19-15-9-12(13-3-2-8-18-16(13)17)6-7-14(15)20(21-19)10-11-4-5-11/h2-3,6-9,11H,4-5,10H2,1H3
InChIKeyLEPKPIHRPGPUQY-UHFFFAOYSA-N
XLogP4.12
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole?
The IUPAC name of 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole (CID 118040877) is 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole?
The canonical SMILES for 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole is CN1SN(CC2CC2)c2ccc(-c3cccnc3F)cc21.
What is the InChIKey of 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole?
The InChIKey is LEPKPIHRPGPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-19-15-9-12(13-3-2-8-18-16(13)17)6-7-14(15)20(21-19)10-11-4-5-11/h2-3,6-9,11H,4-5,10H2,1H3.
What are the key properties of 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole?
1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole has a molecular weight of 301.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-5-(2-fluoro-3-pyridinyl)-3-methyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 118040877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).