2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole

C18H15F4N3OS2 — CID 90738479

IUPAC2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(N)(=O)c1nc(-c2ccc(F)cc2)c(C)s1
InChIInChI=1S/C18H15F4N3OS2/c1-10-16(12-3-6-14(19)7-4-12)25-17(27-10)28(23,26)11(2)13-5-8-15(24-9-13)18(20,21)22/h3-9H,1-2H3,(H2,23,26)
InChIKeyKBAYBNWDFLKNLG-UHFFFAOYSA-N
MW429.46 g/mol
LogP4.43
Rot. Bonds3

About 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole

2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole (PubChem CID 90738479) has the molecular formula C18H15F4N3OS2 and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
PubChem CID90738479
Molecular FormulaC18H15F4N3OS2
Molecular Weight429.46 g/mol
Exact Mass429.06
IUPAC Name2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole
SMILESCC(c1ccc(C(F)(F)F)nc1)=S(N)(=O)c1nc(-c2ccc(F)cc2)c(C)s1
InChIInChI=1S/C18H15F4N3OS2/c1-10-16(12-3-6-14(19)7-4-12)25-17(27-10)28(23,26)11(2)13-5-8-15(24-9-13)18(20,21)22/h3-9H,1-2H3,(H2,23,26)
InChIKeyKBAYBNWDFLKNLG-UHFFFAOYSA-N
XLogP4.43
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.43
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

2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
CID 91616733
5-fluoro-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]pyridin-2-amine
CID 91616041
1-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]ethanone
CID 63525974
2-amino-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 119266982
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-benzothiazol-2-amine
CID 91545992
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]methanesulfonamide
CID 141181632
2-(4-fluorophenyl)sulfonyl-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 16799558
4-bromo-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-1,3-thiazol-2-amine
CID 91399401
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 59943629
bis[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 87948655

Frequently Asked Questions

What is the IUPAC name of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole?
The IUPAC name of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole (CID 90738479) is 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole is CC(c1ccc(C(F)(F)F)nc1)=S(N)(=O)c1nc(-c2ccc(F)cc2)c(C)s1.
What is the InChIKey of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole?
The InChIKey is KBAYBNWDFLKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3OS2/c1-10-16(12-3-6-14(19)7-4-12)25-17(27-10)28(23,26)11(2)13-5-8-15(24-9-13)18(20,21)22/h3-9H,1-2H3,(H2,23,26).
What are the key properties of 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole?
2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole has a molecular weight of 429.46 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethylidene]-λ6-sulfanyl]-4-(4-fluorophenyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 90738479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).