5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine

C18H14ClFN4OS — CID 155266408

IUPAC5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine
SMILESCc1coc(C/N=C2\NSc3cccc(-c4cccc(F)c4Cl)c3N2)n1
InChIInChI=1S/C18H14ClFN4OS/c1-10-9-25-15(22-10)8-21-18-23-17-12(5-3-7-14(17)26-24-18)11-4-2-6-13(20)16(11)19/h2-7,9H,8H2,1H3,(H2,21,23,24)
InChIKeyJPFVJFFVEWFJSC-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.02
Rot. Bonds3

About 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine (PubChem CID 155266408) has the molecular formula C18H14ClFN4OS and a molecular weight of 388.86 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine
PubChem CID155266408
Molecular FormulaC18H14ClFN4OS
Molecular Weight388.86 g/mol
Exact Mass388.06
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine
SMILESCc1coc(C/N=C2\NSc3cccc(-c4cccc(F)c4Cl)c3N2)n1
InChIInChI=1S/C18H14ClFN4OS/c1-10-9-25-15(22-10)8-21-18-23-17-12(5-3-7-14(17)26-24-18)11-4-2-6-13(20)16(11)19/h2-7,9H,8H2,1H3,(H2,21,23,24)
InChIKeyJPFVJFFVEWFJSC-UHFFFAOYSA-N
XLogP5.02
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.02
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-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine (CID 155266408) is 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine is Cc1coc(C/N=C2\NSc3cccc(-c4cccc(F)c4Cl)c3N2)n1.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
The InChIKey is JPFVJFFVEWFJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4OS/c1-10-9-25-15(22-10)8-21-18-23-17-12(5-3-7-14(17)26-24-18)11-4-2-6-13(20)16(11)19/h2-7,9H,8H2,1H3,(H2,21,23,24).
What are the key properties of 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine has a molecular weight of 388.86 g/mol, XLogP of 5.02, 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-[(4-methyl-1,3-oxazol-2-yl)methyl]-4H-1,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155266408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).