N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine

C13H8F5N5OS2 — CID 166091705

IUPACN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine
SMILESFC(F)c1nnc(-c2cnc(CN(S)c3cncc(C(F)(F)F)c3)s2)o1
InChIInChI=1S/C13H8F5N5OS2/c14-10(15)12-22-21-11(24-12)8-4-20-9(26-8)5-23(25)7-1-6(2-19-3-7)13(16,17)18/h1-4,10,25H,5H2
InChIKeyZCLUUQCKQCAQOW-UHFFFAOYSA-N
MW409.37 g/mol
LogP4.40
Rot. Bonds5

About N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine

N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine (PubChem CID 166091705) has the molecular formula C13H8F5N5OS2 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine.

Molecular Properties

Compound NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine
PubChem CID166091705
Molecular FormulaC13H8F5N5OS2
Molecular Weight409.37 g/mol
Exact Mass409.01
IUPAC NameN-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine
SMILESFC(F)c1nnc(-c2cnc(CN(S)c3cncc(C(F)(F)F)c3)s2)o1
InChIInChI=1S/C13H8F5N5OS2/c14-10(15)12-22-21-11(24-12)8-4-20-9(26-8)5-23(25)7-1-6(2-19-3-7)13(16,17)18/h1-4,10,25H,5H2
InChIKeyZCLUUQCKQCAQOW-UHFFFAOYSA-N
XLogP4.40
TPSA67.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine?
The IUPAC name of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine (CID 166091705) is N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine.
What is the SMILES notation for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine?
The canonical SMILES for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine is FC(F)c1nnc(-c2cnc(CN(S)c3cncc(C(F)(F)F)c3)s2)o1.
What is the InChIKey of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine?
The InChIKey is ZCLUUQCKQCAQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N5OS2/c14-10(15)12-22-21-11(24-12)8-4-20-9(26-8)5-23(25)7-1-6(2-19-3-7)13(16,17)18/h1-4,10,25H,5H2.
What are the key properties of N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine?
N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine has a molecular weight of 409.37 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-1,3-thiazol-2-yl]methyl]-N-[5-(trifluoromethyl)-3-pyridinyl]thiohydroxylamine is sourced from PubChem (CID 166091705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).