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

C18H16F3N3O2S2 — CID 91616733

IUPAC2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
SMILESCOc1ccc(-c2nc(S(N)(=O)=Cc3ccc(C(F)(F)F)nc3)sc2C)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-16(13-4-6-14(26-2)7-5-13)24-17(27-11)28(22,25)10-12-3-8-15(23-9-12)18(19,20)21/h3-10H,1-2H3,(H2,22,25)
InChIKeyZISHLVFMXBXNJJ-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.91
Rot. Bonds4

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

2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole (PubChem CID 91616733) has the molecular formula C18H16F3N3O2S2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
PubChem CID91616733
Molecular FormulaC18H16F3N3O2S2
Molecular Weight427.47 g/mol
Exact Mass427.06
IUPAC Name2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole
SMILESCOc1ccc(-c2nc(S(N)(=O)=Cc3ccc(C(F)(F)F)nc3)sc2C)cc1
InChIInChI=1S/C18H16F3N3O2S2/c1-11-16(13-4-6-14(26-2)7-5-13)24-17(27-11)28(22,25)10-12-3-8-15(23-9-12)18(19,20)21/h3-10H,1-2H3,(H2,22,25)
InChIKeyZISHLVFMXBXNJJ-UHFFFAOYSA-N
XLogP3.91
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole?
The IUPAC name of 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole (CID 91616733) is 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole.
What is the SMILES notation for 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole?
The canonical SMILES for 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole is COc1ccc(-c2nc(S(N)(=O)=Cc3ccc(C(F)(F)F)nc3)sc2C)cc1.
What is the InChIKey of 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole?
The InChIKey is ZISHLVFMXBXNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S2/c1-11-16(13-4-6-14(26-2)7-5-13)24-17(27-11)28(22,25)10-12-3-8-15(23-9-12)18(19,20)21/h3-10H,1-2H3,(H2,22,25).
What are the key properties of 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole?
2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole has a molecular weight of 427.47 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-oxo-[[6-(trifluoromethyl)-3-pyridinyl]methylidene]-λ6-sulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazole is sourced from PubChem (CID 91616733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).