N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline

C16H11F3N4OS — CID 169383977

IUPACN-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline
SMILESFC(F)(F)c1nnc(Oc2cccc(C=NNc3ccccc3)c2)s1
InChIInChI=1S/C16H11F3N4OS/c17-16(18,19)14-22-23-15(25-14)24-13-8-4-5-11(9-13)10-20-21-12-6-2-1-3-7-12/h1-10,21H
InChIKeyREIICZNKSIIYCS-UHFFFAOYSA-N
MW364.35 g/mol
LogP4.80
Rot. Bonds5

About N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline

N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline (PubChem CID 169383977) has the molecular formula C16H11F3N4OS and a molecular weight of 364.35 g/mol. Its IUPAC name is N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline.

Molecular Properties

Compound NameN-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline
PubChem CID169383977
Molecular FormulaC16H11F3N4OS
Molecular Weight364.35 g/mol
Exact Mass364.06
IUPAC NameN-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline
SMILESFC(F)(F)c1nnc(Oc2cccc(C=NNc3ccccc3)c2)s1
InChIInChI=1S/C16H11F3N4OS/c17-16(18,19)14-22-23-15(25-14)24-13-8-4-5-11(9-13)10-20-21-12-6-2-1-3-7-12/h1-10,21H
InChIKeyREIICZNKSIIYCS-UHFFFAOYSA-N
XLogP4.80
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline?
The IUPAC name of N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline (CID 169383977) is N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline.
What is the SMILES notation for N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline?
The canonical SMILES for N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline is FC(F)(F)c1nnc(Oc2cccc(C=NNc3ccccc3)c2)s1.
What is the InChIKey of N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline?
The InChIKey is REIICZNKSIIYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N4OS/c17-16(18,19)14-22-23-15(25-14)24-13-8-4-5-11(9-13)10-20-21-12-6-2-1-3-7-12/h1-10,21H.
What are the key properties of N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline?
N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline has a molecular weight of 364.35 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]phenyl]methylideneamino]aniline is sourced from PubChem (CID 169383977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).