5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

C18H14ClFN4O3S — CID 155256533

IUPAC5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1coc(C/N=C2/Nc3c(-c4cccc(F)c4Cl)cccc3S(=O)(=O)N2)n1
InChIInChI=1S/C18H14ClFN4O3S/c1-10-9-27-15(22-10)8-21-18-23-17-12(11-4-2-6-13(20)16(11)19)5-3-7-14(17)28(25,26)24-18/h2-7,9H,8H2,1H3,(H2,21,23,24)
InChIKeyKPLZMJLVIIRXFE-UHFFFAOYSA-N
MW420.85 g/mol
LogP3.70
Rot. Bonds3

About 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine

5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (PubChem CID 155256533) has the molecular formula C18H14ClFN4O3S and a molecular weight of 420.85 g/mol. Its IUPAC name is 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.

Molecular Properties

Compound Name5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
PubChem CID155256533
Molecular FormulaC18H14ClFN4O3S
Molecular Weight420.85 g/mol
Exact Mass420.05
IUPAC Name5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
SMILESCc1coc(C/N=C2/Nc3c(-c4cccc(F)c4Cl)cccc3S(=O)(=O)N2)n1
InChIInChI=1S/C18H14ClFN4O3S/c1-10-9-27-15(22-10)8-21-18-23-17-12(11-4-2-6-13(20)16(11)19)5-3-7-14(17)28(25,26)24-18/h2-7,9H,8H2,1H3,(H2,21,23,24)
InChIKeyKPLZMJLVIIRXFE-UHFFFAOYSA-N
XLogP3.70
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The IUPAC name of 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine (CID 155256533) is 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine.
What is the SMILES notation for 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The canonical SMILES for 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is Cc1coc(C/N=C2/Nc3c(-c4cccc(F)c4Cl)cccc3S(=O)(=O)N2)n1.
What is the InChIKey of 5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
The InChIKey is KPLZMJLVIIRXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3S/c1-10-9-27-15(22-10)8-21-18-23-17-12(11-4-2-6-13(20)16(11)19)5-3-7-14(17)28(25,26)24-18/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]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine?
5-(2-chloro-3-fluorophenyl)-N-[(4-methyl-1,3-oxazol-2-yl)methyl]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine has a molecular weight of 420.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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]-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine is sourced from PubChem (CID 155256533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).