N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine

C15H12F3N3O2S2 — CID 144676962

IUPACN-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
SMILESCCSc1cccnc1-c1nc2cc(SN(O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H12F3N3O2S2/c1-2-24-12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)23-14)25-21(22)15(16,17)18/h3-8,22H,2H2,1H3
InChIKeyUUKRWPZYXFMESG-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.22
Rot. Bonds5

About N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine

N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine (PubChem CID 144676962) has the molecular formula C15H12F3N3O2S2 and a molecular weight of 387.41 g/mol. Its IUPAC name is N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine.

Molecular Properties

Compound NameN-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
PubChem CID144676962
Molecular FormulaC15H12F3N3O2S2
Molecular Weight387.41 g/mol
Exact Mass387.03
IUPAC NameN-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine
SMILESCCSc1cccnc1-c1nc2cc(SN(O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H12F3N3O2S2/c1-2-24-12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)23-14)25-21(22)15(16,17)18/h3-8,22H,2H2,1H3
InChIKeyUUKRWPZYXFMESG-UHFFFAOYSA-N
XLogP5.22
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine with MolForge

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Related Compounds

2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfinyl)-1,3-benzoxazole
CID 90268351
tert-butyl 5-ethylsulfanyl-6-[5-(trifluoromethylsulfanyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxylate
CID 142396864
2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-1,3-benzoxazole-5-thiol
CID 162612422
2-(3-chloro-2-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 129048569
2-(2-ethylsulfanyl-3-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 118128168
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)benzoic acid
CID 150601474
2-(3-ethylsulfanyl-2-pyridinyl)-5-(trifluoromethylsulfanyl)pyrimidine
CID 130471642
CID 167506627
CID 167506627
2-(3-ethyl-4-pyridinyl)-5-(trifluoromethylsulfanyl)-1,3-benzoxazole
CID 52919908
6-chloro-2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethyl)-1,3-benzoxazole
CID 76955661
N-ethyl-2,2,2-trifluoro-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91677723
3-chloro-2-(3-ethylsulfanyl-2-pyridinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 144859954

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine?
The IUPAC name of N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine (CID 144676962) is N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine.
What is the SMILES notation for N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine?
The canonical SMILES for N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine is CCSc1cccnc1-c1nc2cc(SN(O)C(F)(F)F)ccc2o1.
What is the InChIKey of N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine?
The InChIKey is UUKRWPZYXFMESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O2S2/c1-2-24-12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)23-14)25-21(22)15(16,17)18/h3-8,22H,2H2,1H3.
What are the key properties of N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine?
N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine has a molecular weight of 387.41 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethylsulfanyl-2-pyridinyl)-1,3-benzoxazol-5-yl]sulfanyl]-N-(trifluoromethyl)hydroxylamine is sourced from PubChem (CID 144676962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).