[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate

C16H14F3N3O2S — CID 2740802

IUPAC[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESCCSc1ccc(C(N)=NOC(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H14F3N3O2S/c1-2-25-13-7-6-11(9-21-13)14(20)22-24-15(23)10-4-3-5-12(8-10)16(17,18)19/h3-9H,2H2,1H3,(H2,20,22)
InChIKeyIZNYMNPQABSTMF-UHFFFAOYSA-N
MW369.37 g/mol
LogP3.69
Rot. Bonds5

About [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate

[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 2740802) has the molecular formula C16H14F3N3O2S and a molecular weight of 369.37 g/mol. Its IUPAC name is [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID2740802
Molecular FormulaC16H14F3N3O2S
Molecular Weight369.37 g/mol
Exact Mass369.08
IUPAC Name[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate
SMILESCCSc1ccc(C(N)=NOC(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C16H14F3N3O2S/c1-2-25-13-7-6-11(9-21-13)14(20)22-24-15(23)10-4-3-5-12(8-10)16(17,18)19/h3-9H,2H2,1H3,(H2,20,22)
InChIKeyIZNYMNPQABSTMF-UHFFFAOYSA-N
XLogP3.69
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate (CID 2740802) is [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate is CCSc1ccc(C(N)=NOC(=O)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is IZNYMNPQABSTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2S/c1-2-25-13-7-6-11(9-21-13)14(20)22-24-15(23)10-4-3-5-12(8-10)16(17,18)19/h3-9H,2H2,1H3,(H2,20,22).
What are the key properties of [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate?
[[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 369.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(6-ethylsulfanyl-3-pyridinyl)methylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 2740802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).