(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

C17H15BrFN3OS — CID 56642830

IUPAC(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide
SMILESBr.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1
InChIInChI=1S/C17H14FN3OS.BrH/c1-22-15-8-4-13(5-9-15)16-11-23-17(21-20-16)19-10-12-2-6-14(18)7-3-12;/h2-11,20H,1H3;1H/b19-10+;
InChIKeyDFBVSQDCDICOOO-ZIOFAICLSA-N
MW408.30 g/mol
LogP4.44
Rot. Bonds3

About (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide

(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide (PubChem CID 56642830) has the molecular formula C17H15BrFN3OS and a molecular weight of 408.30 g/mol. Its IUPAC name is (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide.

Molecular Properties

Compound Name(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide
PubChem CID56642830
Molecular FormulaC17H15BrFN3OS
Molecular Weight408.30 g/mol
Exact Mass407.01
IUPAC Name(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide
SMILESBr.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1
InChIInChI=1S/C17H14FN3OS.BrH/c1-22-15-8-4-13(5-9-15)16-11-23-17(21-20-16)19-10-12-2-6-14(18)7-3-12;/h2-11,20H,1H3;1H/b19-10+;
InChIKeyDFBVSQDCDICOOO-ZIOFAICLSA-N
XLogP4.44
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide?
The IUPAC name of (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide (CID 56642830) is (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide.
What is the SMILES notation for (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide?
The canonical SMILES for (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide is Br.COc1ccc(C2=CSC(/N=C/c3ccc(F)cc3)=NN2)cc1.
What is the InChIKey of (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide?
The InChIKey is DFBVSQDCDICOOO-ZIOFAICLSA-N. The full InChI is InChI=1S/C17H14FN3OS.BrH/c1-22-15-8-4-13(5-9-15)16-11-23-17(21-20-16)19-10-12-2-6-14(18)7-3-12;/h2-11,20H,1H3;1H/b19-10+;.
What are the key properties of (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide?
(E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide has a molecular weight of 408.30 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-fluorophenyl)-N-[5-(4-methoxyphenyl)-4H-1,3,4-thiadiazin-2-yl]methanimine;hydrobromide is sourced from PubChem (CID 56642830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).