5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C17H14ClF2N3O2S — CID 155256342

IUPAC5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CC2CC2)Nc2c(-c3cccc(F)c3Cl)cc(F)cc21
InChIInChI=1S/C17H14ClF2N3O2S/c18-15-11(2-1-3-13(15)20)12-6-10(19)7-14-16(12)22-17(23-26(14,24)25)21-8-9-4-5-9/h1-3,6-7,9H,4-5,8H2,(H2,21,22,23)
InChIKeyIDBDAWNKZJLQQI-UHFFFAOYSA-N
MW397.83 g/mol
LogP3.76
Rot. Bonds3

About 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256342) has the molecular formula C17H14ClF2N3O2S and a molecular weight of 397.83 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256342
Molecular FormulaC17H14ClF2N3O2S
Molecular Weight397.83 g/mol
Exact Mass397.05
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESO=S1(=O)N/C(=N\CC2CC2)Nc2c(-c3cccc(F)c3Cl)cc(F)cc21
InChIInChI=1S/C17H14ClF2N3O2S/c18-15-11(2-1-3-13(15)20)12-6-10(19)7-14-16(12)22-17(23-26(14,24)25)21-8-9-4-5-9/h1-3,6-7,9H,4-5,8H2,(H2,21,22,23)
InChIKeyIDBDAWNKZJLQQI-UHFFFAOYSA-N
XLogP3.76
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.83
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine 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 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256342) is 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is O=S1(=O)N/C(=N\CC2CC2)Nc2c(-c3cccc(F)c3Cl)cc(F)cc21.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is IDBDAWNKZJLQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2N3O2S/c18-15-11(2-1-3-13(15)20)12-6-10(19)7-14-16(12)22-17(23-26(14,24)25)21-8-9-4-5-9/h1-3,6-7,9H,4-5,8H2,(H2,21,22,23).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 397.83 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-(cyclopropylmethyl)-7-fluoro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).