5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine

C16H14ClF2N3OS — CID 155266419

IUPAC5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESCOCC/N=C1\NSc2cccc(-c3cc(F)cc(F)c3Cl)c2N1
InChIInChI=1S/C16H14ClF2N3OS/c1-23-6-5-20-16-21-15-10(3-2-4-13(15)24-22-16)11-7-9(18)8-12(19)14(11)17/h2-4,7-8H,5-6H2,1H3,(H2,20,21,22)
InChIKeyNXJDNMBNXHIQHB-UHFFFAOYSA-N
MW369.82 g/mol
LogP4.31
Rot. Bonds4

About 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine

5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 155266419) has the molecular formula C16H14ClF2N3OS and a molecular weight of 369.82 g/mol. Its IUPAC name is 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID155266419
Molecular FormulaC16H14ClF2N3OS
Molecular Weight369.82 g/mol
Exact Mass369.05
IUPAC Name5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESCOCC/N=C1\NSc2cccc(-c3cc(F)cc(F)c3Cl)c2N1
InChIInChI=1S/C16H14ClF2N3OS/c1-23-6-5-20-16-21-15-10(3-2-4-13(15)24-22-16)11-7-9(18)8-12(19)14(11)17/h2-4,7-8H,5-6H2,1H3,(H2,20,21,22)
InChIKeyNXJDNMBNXHIQHB-UHFFFAOYSA-N
XLogP4.31
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-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-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine (CID 155266419) is 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine is COCC/N=C1\NSc2cccc(-c3cc(F)cc(F)c3Cl)c2N1.
What is the InChIKey of 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is NXJDNMBNXHIQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3OS/c1-23-6-5-20-16-21-15-10(3-2-4-13(15)24-22-16)11-7-9(18)8-12(19)14(11)17/h2-4,7-8H,5-6H2,1H3,(H2,20,21,22).
What are the key properties of 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 369.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,5-difluorophenyl)-N-(2-methoxyethyl)-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155266419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).