5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

C17H12ClFN4OS — CID 155266829

IUPAC5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESFc1cccc(-c2cccc3c2N/C(=N/Cc2ncco2)NS3)c1Cl
InChIInChI=1S/C17H12ClFN4OS/c18-15-10(3-1-5-12(15)19)11-4-2-6-13-16(11)22-17(23-25-13)21-9-14-20-7-8-24-14/h1-8H,9H2,(H2,21,22,23)
InChIKeyUBJIITISEPJJLQ-UHFFFAOYSA-N
MW374.83 g/mol
LogP4.71
Rot. Bonds3

About 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 155266829) has the molecular formula C17H12ClFN4OS and a molecular weight of 374.83 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID155266829
Molecular FormulaC17H12ClFN4OS
Molecular Weight374.83 g/mol
Exact Mass374.04
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
SMILESFc1cccc(-c2cccc3c2N/C(=N/Cc2ncco2)NS3)c1Cl
InChIInChI=1S/C17H12ClFN4OS/c18-15-10(3-1-5-12(15)19)11-4-2-6-13-16(11)22-17(23-25-13)21-9-14-20-7-8-24-14/h1-8H,9H2,(H2,21,22,23)
InChIKeyUBJIITISEPJJLQ-UHFFFAOYSA-N
XLogP4.71
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine (CID 155266829) is 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is Fc1cccc(-c2cccc3c2N/C(=N/Cc2ncco2)NS3)c1Cl.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is UBJIITISEPJJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4OS/c18-15-10(3-1-5-12(15)19)11-4-2-6-13-16(11)22-17(23-25-13)21-9-14-20-7-8-24-14/h1-8H,9H2,(H2,21,22,23).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 374.83 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluorophenyl)-N-(1,3-oxazol-2-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155266829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).