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

C12H11BrF3N3OS2 — CID 91399401

IUPAC4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(Br)cs1
InChIInChI=1S/C12H11BrF3N3OS2/c1-7(8-3-4-9(17-5-8)12(14,15)16)22(2,20)19-11-18-10(13)6-21-11/h3-6H,1-2H3,(H,18,19,20)
InChIKeyDQXUUSWPELCSME-UHFFFAOYSA-N
MW414.27 g/mol
LogP3.80
Rot. Bonds3

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

4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine (PubChem CID 91399401) has the molecular formula C12H11BrF3N3OS2 and a molecular weight of 414.27 g/mol. Its IUPAC name is 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
PubChem CID91399401
Molecular FormulaC12H11BrF3N3OS2
Molecular Weight414.27 g/mol
Exact Mass412.95
IUPAC Name4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(Br)cs1
InChIInChI=1S/C12H11BrF3N3OS2/c1-7(8-3-4-9(17-5-8)12(14,15)16)22(2,20)19-11-18-10(13)6-21-11/h3-6H,1-2H3,(H,18,19,20)
InChIKeyDQXUUSWPELCSME-UHFFFAOYSA-N
XLogP3.80
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.27
LogP ≤ 53.80
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-(5-bromothiophen-2-yl)-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91350432
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
CID 91545992
5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
CID 91616041
4-ethyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-oxazol-2-amine
CID 90762080
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-phenyl-1,3-oxazol-2-amine
CID 91480387
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632
ethyl N-[[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]carbamothioyl]carbamate
CID 91182630
4-methylsulfonyl-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 78863489
4-methoxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 656127
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655
N-[(4-bromothiophen-2-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 47250304
N-(4-bromo-2-methylsulfonylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 178180304

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine (CID 91399401) is 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine is CC(c1ccc(C(F)(F)F)nc1)=S(C)(=O)Nc1nc(Br)cs1.
What is the InChIKey of 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?
The InChIKey is DQXUUSWPELCSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3N3OS2/c1-7(8-3-4-9(17-5-8)12(14,15)16)22(2,20)19-11-18-10(13)6-21-11/h3-6H,1-2H3,(H,18,19,20).
What are the key properties of 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine?
4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine has a molecular weight of 414.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 91399401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).