(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide

C15H16F3N3O2S — CID 166761064

IUPAC(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide
SMILESC/C(=N\S(=O)C(C)(C)C)c1cc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C15H16F3N3O2S/c1-9(21-24(22)14(2,3)4)12-8-11(20-23-12)10-5-6-19-13(7-10)15(16,17)18/h5-8H,1-4H3/b21-9+
InChIKeyWWVIZIVQBJGWAB-ZVBGSRNCSA-N
MW359.37 g/mol
LogP4.03
Rot. Bonds3

About (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide

(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide (PubChem CID 166761064) has the molecular formula C15H16F3N3O2S and a molecular weight of 359.37 g/mol. Its IUPAC name is (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide
PubChem CID166761064
Molecular FormulaC15H16F3N3O2S
Molecular Weight359.37 g/mol
Exact Mass359.09
IUPAC Name(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide
SMILESC/C(=N\S(=O)C(C)(C)C)c1cc(-c2ccnc(C(F)(F)F)c2)no1
InChIInChI=1S/C15H16F3N3O2S/c1-9(21-24(22)14(2,3)4)12-8-11(20-23-12)10-5-6-19-13(7-10)15(16,17)18/h5-8H,1-4H3/b21-9+
InChIKeyWWVIZIVQBJGWAB-ZVBGSRNCSA-N
XLogP4.03
TPSA68.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide?
The IUPAC name of (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide (CID 166761064) is (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide is C/C(=N\S(=O)C(C)(C)C)c1cc(-c2ccnc(C(F)(F)F)c2)no1.
What is the InChIKey of (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide?
The InChIKey is WWVIZIVQBJGWAB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C15H16F3N3O2S/c1-9(21-24(22)14(2,3)4)12-8-11(20-23-12)10-5-6-19-13(7-10)15(16,17)18/h5-8H,1-4H3/b21-9+.
What are the key properties of (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide?
(NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide has a molecular weight of 359.37 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-2-methyl-N-[1-[3-[2-(trifluoromethyl)-4-pyridinyl]-1,2-oxazol-5-yl]ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 166761064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).