methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

C18H16F3N3OS2 — CID 87142003

IUPACmethylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCN=S(=O)(c1ncc(-c2ccccc2)s1)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16F3N3OS2/c1-12(14-8-9-16(23-10-14)18(19,20)21)27(25,22-2)17-24-11-15(26-17)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyNZROCTZZVJIBAF-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.44
Rot. Bonds4

About methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane

methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (PubChem CID 87142003) has the molecular formula C18H16F3N3OS2 and a molecular weight of 411.47 g/mol. Its IUPAC name is methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.

Molecular Properties

Compound Namemethylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
PubChem CID87142003
Molecular FormulaC18H16F3N3OS2
Molecular Weight411.47 g/mol
Exact Mass411.07
IUPAC Namemethylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane
SMILESCN=S(=O)(c1ncc(-c2ccccc2)s1)C(C)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H16F3N3OS2/c1-12(14-8-9-16(23-10-14)18(19,20)21)27(25,22-2)17-24-11-15(26-17)13-6-4-3-5-7-13/h3-12H,1-2H3
InChIKeyNZROCTZZVJIBAF-UHFFFAOYSA-N
XLogP5.44
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-phenylpropyl)-2-(trifluoromethyl)pyridine
CID 142219929
5-(1-iodoethyl)-2-(trifluoromethyl)pyridine
CID 142294771
2-methyl-N-[methyl-oxo-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]prop-2-enamide
CID 87752855
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyridine
CID 66695263
[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]azanium
CID 164715814
[[(1S)-1-(6-chloro-3-pyridinyl)ethyl]-methyl-oxo-λ6-sulfanylidene]cyanamide;[methyl-oxo-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfanylidene]cyanamide
CID 158337114
2-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]propanedial
CID 166650530
4-methyl-N-[methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfanylidene]benzenesulfonamide
CID 76564101
5-(1-sulfinylpropan-2-yl)-2-(trifluoromethyl)pyridine
CID 87392243
1-[6-(trifluoromethyl)-3-pyridinyl]ethylhydrazine;hydrochloride
CID 137356558
1,3-benzothiazol-2-ylimino-methyl-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ4-sulfane
CID 76564100
N-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]acetamide
CID 68813957

Frequently Asked Questions

What is the IUPAC name of methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The IUPAC name of methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane (CID 87142003) is methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane.
What is the SMILES notation for methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The canonical SMILES for methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is CN=S(=O)(c1ncc(-c2ccccc2)s1)C(C)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
The InChIKey is NZROCTZZVJIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3OS2/c1-12(14-8-9-16(23-10-14)18(19,20)21)27(25,22-2)17-24-11-15(26-17)13-6-4-3-5-7-13/h3-12H,1-2H3.
What are the key properties of methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane?
methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane has a molecular weight of 411.47 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methylimino-oxo-(5-phenyl-1,3-thiazol-2-yl)-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-λ6-sulfane is sourced from PubChem (CID 87142003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).