4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine

C19H17BrF3N3O2S — CID 90813683

IUPAC4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccc(Br)cc2)c(C)o1
InChIInChI=1S/C19H17BrF3N3O2S/c1-11-17(13-4-7-15(20)8-5-13)25-18(28-11)26-29(3,27)12(2)14-6-9-16(24-10-14)19(21,22)23/h4-10H,1-3H3,(H,25,26,27)
InChIKeyUBSPBLKSBMLORA-UHFFFAOYSA-N
MW488.33 g/mol
LogP5.31
Rot. Bonds4

About 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine

4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (PubChem CID 90813683) has the molecular formula C19H17BrF3N3O2S and a molecular weight of 488.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
PubChem CID90813683
Molecular FormulaC19H17BrF3N3O2S
Molecular Weight488.33 g/mol
Exact Mass487.02
IUPAC Name4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccc(Br)cc2)c(C)o1
InChIInChI=1S/C19H17BrF3N3O2S/c1-11-17(13-4-7-15(20)8-5-13)25-18(28-11)26-29(3,27)12(2)14-6-9-16(24-10-14)19(21,22)23/h4-10H,1-3H3,(H,25,26,27)
InChIKeyUBSPBLKSBMLORA-UHFFFAOYSA-N
XLogP5.31
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.33
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (CID 90813683) is 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.
What is the SMILES notation for 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(-c2ccc(Br)cc2)c(C)o1.
What is the InChIKey of 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The InChIKey is UBSPBLKSBMLORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF3N3O2S/c1-11-17(13-4-7-15(20)8-5-13)25-18(28-11)26-29(3,27)12(2)14-6-9-16(24-10-14)19(21,22)23/h4-10H,1-3H3,(H,25,26,27).
What are the key properties of 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine has a molecular weight of 488.33 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 90813683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).