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

C17H16BrN3OS — CID 45156041

IUPAC(E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide
SMILESBr.COc1ccc(/C=N/C2=NNC(c3ccccc3)=CS2)cc1
InChIInChI=1S/C17H15N3OS.BrH/c1-21-15-9-7-13(8-10-15)11-18-17-20-19-16(12-22-17)14-5-3-2-4-6-14;/h2-12,19H,1H3;1H/b18-11+;
InChIKeyCYKFHWYZUZEHSE-NWBUNABESA-N
MW390.31 g/mol
LogP4.30
Rot. Bonds3

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

(E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide (PubChem CID 45156041) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide.

Molecular Properties

Compound Name(E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide
PubChem CID45156041
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Name(E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide
SMILESBr.COc1ccc(/C=N/C2=NNC(c3ccccc3)=CS2)cc1
InChIInChI=1S/C17H15N3OS.BrH/c1-21-15-9-7-13(8-10-15)11-18-17-20-19-16(12-22-17)14-5-3-2-4-6-14;/h2-12,19H,1H3;1H/b18-11+;
InChIKeyCYKFHWYZUZEHSE-NWBUNABESA-N
XLogP4.30
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[5-(4-chlorophenyl)-4H-1,3,4-thiadiazin-2-yl]-1-(4-fluorophenyl)methanimine;hydrobromide
CID 45156170
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CID 3426820
(E)-1-(4-methoxyphenyl)-N-pyrimidin-2-ylmethanimine
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1-(4-fluorophenyl)-N-[4-(4-methoxyphenyl)phenyl]methanimine
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1-(4-methoxyphenyl)-N-[2-[(4-methoxyphenyl)methylideneamino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]methanimine
CID 3076113
1-[4-[2-(4-methoxyphenyl)-1,3-dihydropyrazol-5-yl]phenyl]-N-phenylmethanimine
CID 67926268
1-(4-methoxyphenyl)-N-[3-[(4-methoxyphenyl)methylideneamino]phenyl]methanimine
CID 18527961
(E)-1-(4-methoxyphenyl)-N-phenoxymethanimine
CID 11790929
1-[4-(4-methoxyphenyl)phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 101125000
4-(4-bromophenyl)-N-[(4-methoxyphenyl)methylideneamino]-6-phenylpyrimidin-2-amine
CID 3092304
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
(E)-1-(4-methoxyphenyl)-N-(2H-tetrazol-5-yl)methanimine
CID 10798180

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide?
The IUPAC name of (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide (CID 45156041) is (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide.
What is the SMILES notation for (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide?
The canonical SMILES for (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide is Br.COc1ccc(/C=N/C2=NNC(c3ccccc3)=CS2)cc1.
What is the InChIKey of (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide?
The InChIKey is CYKFHWYZUZEHSE-NWBUNABESA-N. The full InChI is InChI=1S/C17H15N3OS.BrH/c1-21-15-9-7-13(8-10-15)11-18-17-20-19-16(12-22-17)14-5-3-2-4-6-14;/h2-12,19H,1H3;1H/b18-11+;.
What are the key properties of (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide?
(E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide has a molecular weight of 390.31 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-methoxyphenyl)-N-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)methanimine;hydrobromide is sourced from PubChem (CID 45156041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).