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

C16H12BrClFN3S — CID 45156170

IUPAC(E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide
SMILESBr.Fc1ccc(/C=N/C2=NNC(c3ccc(Cl)cc3)=CS2)cc1
InChIInChI=1S/C16H11ClFN3S.BrH/c17-13-5-3-12(4-6-13)15-10-22-16(21-20-15)19-9-11-1-7-14(18)8-2-11;/h1-10,20H;1H/b19-9+;
InChIKeyAFOAJYVSNRKEHC-MYHMWQFYSA-N
MW412.72 g/mol
LogP5.08
Rot. Bonds2

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

(E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide (PubChem CID 45156170) has the molecular formula C16H12BrClFN3S and a molecular weight of 412.72 g/mol. Its IUPAC name is (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide.

Molecular Properties

Compound Name(E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide
PubChem CID45156170
Molecular FormulaC16H12BrClFN3S
Molecular Weight412.72 g/mol
Exact Mass410.96
IUPAC Name(E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide
SMILESBr.Fc1ccc(/C=N/C2=NNC(c3ccc(Cl)cc3)=CS2)cc1
InChIInChI=1S/C16H11ClFN3S.BrH/c17-13-5-3-12(4-6-13)15-10-22-16(21-20-15)19-9-11-1-7-14(18)8-2-11;/h1-10,20H;1H/b19-9+;
InChIKeyAFOAJYVSNRKEHC-MYHMWQFYSA-N
XLogP5.08
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.72
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide?
The IUPAC name of (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide (CID 45156170) is (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide.
What is the SMILES notation for (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide?
The canonical SMILES for (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide is Br.Fc1ccc(/C=N/C2=NNC(c3ccc(Cl)cc3)=CS2)cc1.
What is the InChIKey of (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide?
The InChIKey is AFOAJYVSNRKEHC-MYHMWQFYSA-N. The full InChI is InChI=1S/C16H11ClFN3S.BrH/c17-13-5-3-12(4-6-13)15-10-22-16(21-20-15)19-9-11-1-7-14(18)8-2-11;/h1-10,20H;1H/b19-9+;.
What are the key properties of (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide?
(E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide has a molecular weight of 412.72 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide is sourced from PubChem (CID 45156170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).