2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile

C18H14FN5O3S — CID 155256490

IUPAC2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1cccc2c1N/C(=N/Cc1ncco1)NS2(O)O
InChIInChI=1S/C18H14FN5O3S/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/h1-8,25-26H,10H2,(H2,22,23,24)
InChIKeyCKPLDGWJTXQHMJ-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.95
Rot. Bonds3

About 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile

2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile (PubChem CID 155256490) has the molecular formula C18H14FN5O3S and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile
PubChem CID155256490
Molecular FormulaC18H14FN5O3S
Molecular Weight399.41 g/mol
Exact Mass399.08
IUPAC Name2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile
SMILESN#Cc1c(F)cccc1-c1cccc2c1N/C(=N/Cc1ncco1)NS2(O)O
InChIInChI=1S/C18H14FN5O3S/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/h1-8,25-26H,10H2,(H2,22,23,24)
InChIKeyCKPLDGWJTXQHMJ-UHFFFAOYSA-N
XLogP3.95
TPSA126.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.95
H-Bond Donors ≤ 54
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-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile?
The IUPAC name of 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile (CID 155256490) is 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile?
The canonical SMILES for 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile is N#Cc1c(F)cccc1-c1cccc2c1N/C(=N/Cc1ncco1)NS2(O)O.
What is the InChIKey of 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile?
The InChIKey is CKPLDGWJTXQHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O3S/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/h1-8,25-26H,10H2,(H2,22,23,24).
What are the key properties of 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile?
2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile has a molecular weight of 399.41 g/mol, XLogP of 3.95, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dihydroxy-3-(1,3-oxazol-2-ylmethylimino)-4H-1λ4,2,4-benzothiadiazin-5-yl]-6-fluorobenzonitrile is sourced from PubChem (CID 155256490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).