7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

C16H16FN3O2S — CID 166858340

IUPAC7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccc(F)cc21
InChIInChI=1S/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
InChIKeyRLDNUVKIBDNNFK-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.52
Rot. Bonds4

About 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine

7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 166858340) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID166858340
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccc(F)cc21
InChIInChI=1S/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20)
InChIKeyRLDNUVKIBDNNFK-UHFFFAOYSA-N
XLogP2.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 166858340) is 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N/CCCc2ccccc2)Nc2ccc(F)cc21.
What is the InChIKey of 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is RLDNUVKIBDNNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c17-13-8-9-14-15(11-13)23(21,22)20-16(19-14)18-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10H2,(H2,18,19,20).
What are the key properties of 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine?
7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 333.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1,1-dioxo-N-(3-phenylpropyl)-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 166858340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).