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

C18H15BrF3N3O2S — CID 91247943

IUPAC4-(4-bromophenyl)-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)co1
InChIInChI=1S/C18H15BrF3N3O2S/c1-11(13-5-8-16(23-9-13)18(20,21)22)28(2,26)25-17-24-15(10-27-17)12-3-6-14(19)7-4-12/h3-10H,1-2H3,(H,24,25,26)
InChIKeyILZCQSCIBXBRQD-UHFFFAOYSA-N
MW474.30 g/mol
LogP5.00
Rot. Bonds4

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

4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (PubChem CID 91247943) has the molecular formula C18H15BrF3N3O2S and a molecular weight of 474.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
PubChem CID91247943
Molecular FormulaC18H15BrF3N3O2S
Molecular Weight474.30 g/mol
Exact Mass473.00
IUPAC Name4-(4-bromophenyl)-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)co1
InChIInChI=1S/C18H15BrF3N3O2S/c1-11(13-5-8-16(23-9-13)18(20,21)22)28(2,26)25-17-24-15(10-27-17)12-3-6-14(19)7-4-12/h3-10H,1-2H3,(H,24,25,26)
InChIKeyILZCQSCIBXBRQD-UHFFFAOYSA-N
XLogP5.00
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.30
LogP ≤ 55.00
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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Related Compounds

[4-(4-Bromophenyl)-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554361
[4-(4-Bromophenyl)-5-methyl-1,3-oxazol-2-yl]imino-methyl-oxo-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554368
Methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-[1-[6-(trifluoromethyl)pyridin-3-yl]ethyl]-lambda6-sulfane
CID 57554374
1-[6-(1,1-Difluoroethyl)-3-pyridinyl]ethyl-methyl-oxo-[(4-phenyl-1,3-oxazol-2-yl)imino]-lambda6-sulfane
CID 88940914
4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 90762080
4-(4-bromophenyl)-5-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 90813683
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
CID 91480387
4-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-lambda6-sulfanyl]-1,3-oxazol-2-amine
CID 91607966

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The IUPAC name of 4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine (CID 91247943) is 4-(4-bromophenyl)-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)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The canonical SMILES for 4-(4-bromophenyl)-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)co1.
What is the InChIKey of 4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
The InChIKey is ILZCQSCIBXBRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrF3N3O2S/c1-11(13-5-8-16(23-9-13)18(20,21)22)28(2,26)25-17-24-15(10-27-17)12-3-6-14(19)7-4-12/h3-10H,1-2H3,(H,24,25,26).
What are the key properties of 4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine?
4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine has a molecular weight of 474.30 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine is sourced from PubChem (CID 91247943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).