2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide

C16H13BrN3OS- — CID 135956383

IUPAC2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide
SMILESOc1ccccc1/C=N/C1=NNC(c2ccccc2)=CS1.[Br-]
InChIInChI=1S/C16H13N3OS.BrH/c20-15-9-5-4-8-13(15)10-17-16-19-18-14(11-21-16)12-6-2-1-3-7-12;/h1-11,18,20H;1H/p-1/b17-10+;
InChIKeyYUKYVWXFAAMGEH-LZMXEPDESA-M
MW375.27 g/mol
LogP0.42
Rot. Bonds2

About 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide

2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide (PubChem CID 135956383) has the molecular formula C16H13BrN3OS- and a molecular weight of 375.27 g/mol. Its IUPAC name is 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide.

Molecular Properties

Compound Name2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide
PubChem CID135956383
Molecular FormulaC16H13BrN3OS-
Molecular Weight375.27 g/mol
Exact Mass374.00
IUPAC Name2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide
SMILESOc1ccccc1/C=N/C1=NNC(c2ccccc2)=CS1.[Br-]
InChIInChI=1S/C16H13N3OS.BrH/c20-15-9-5-4-8-13(15)10-17-16-19-18-14(11-21-16)12-6-2-1-3-7-12;/h1-11,18,20H;1H/p-1/b17-10+;
InChIKeyYUKYVWXFAAMGEH-LZMXEPDESA-M
XLogP0.42
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 50.42
H-Bond Donors ≤ 52
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 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide?
The IUPAC name of 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide (CID 135956383) is 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide.
What is the SMILES notation for 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide?
The canonical SMILES for 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide is Oc1ccccc1/C=N/C1=NNC(c2ccccc2)=CS1.[Br-].
What is the InChIKey of 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide?
The InChIKey is YUKYVWXFAAMGEH-LZMXEPDESA-M. The full InChI is InChI=1S/C16H13N3OS.BrH/c20-15-9-5-4-8-13(15)10-17-16-19-18-14(11-21-16)12-6-2-1-3-7-12;/h1-11,18,20H;1H/p-1/b17-10+;.
What are the key properties of 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide?
2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide has a molecular weight of 375.27 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(5-phenyl-4H-1,3,4-thiadiazin-2-yl)iminomethyl]phenol bromide is sourced from PubChem (CID 135956383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).