2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile

C18H12FN5O3S — CID 155256488

IUPAC2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile
SMILESN#Cc1c(F)cccc1-c1cccc2c1N/C(=N/Cc1ncco1)NS2(=O)=O
InChIInChI=1S/C18H12FN5O3S/c19-14-5-1-3-11(13(14)9-20)12-4-2-6-15-17(12)23-18(24-28(15,25)26)22-10-16-21-7-8-27-16/h1-8H,10H2,(H2,22,23,24)
InChIKeyYNMROKNBQSVCGC-UHFFFAOYSA-N
MW397.39 g/mol
LogP2.61
Rot. Bonds3

About 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile

2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile (PubChem CID 155256488) has the molecular formula C18H12FN5O3S and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile
PubChem CID155256488
Molecular FormulaC18H12FN5O3S
Molecular Weight397.39 g/mol
Exact Mass397.06
IUPAC Name2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile
SMILESN#Cc1c(F)cccc1-c1cccc2c1N/C(=N/Cc1ncco1)NS2(=O)=O
InChIInChI=1S/C18H12FN5O3S/c19-14-5-1-3-11(13(14)9-20)12-4-2-6-15-17(12)23-18(24-28(15,25)26)22-10-16-21-7-8-27-16/h1-8H,10H2,(H2,22,23,24)
InChIKeyYNMROKNBQSVCGC-UHFFFAOYSA-N
XLogP2.61
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile (CID 155256488) is 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile is N#Cc1c(F)cccc1-c1cccc2c1N/C(=N/Cc1ncco1)NS2(=O)=O.
What is the InChIKey of 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
The InChIKey is YNMROKNBQSVCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN5O3S/c19-14-5-1-3-11(13(14)9-20)12-4-2-6-15-17(12)23-18(24-28(15,25)26)22-10-16-21-7-8-27-16/h1-8H,10H2,(H2,22,23,24).
What are the key properties of 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile?
2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile has a molecular weight of 397.39 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-(1,3-oxazol-2-ylmethylimino)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-5-yl]benzonitrile is sourced from PubChem (CID 155256488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).