3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

C69H62F8N10O6S4 — CID 90765480

IUPAC3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESC=S(C)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.C=S(N)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(SOON)cc2)cc1.Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIInChI=1S/C19H20O2S.C17H14F3N3OS.C17H15F2N3O2S.C16H13F3N4OS/c1-14-6-8-15(9-7-14)18-4-3-5-19(18)16-10-12-17(13-11-16)22(2,20)21;1-25(2,24)14-7-5-13(6-8-14)23-11-15(17(18,19)20)22-16(23)12-4-3-9-21-10-12;1-11-2-4-12(5-3-11)16-10-15(17(18)19)21-22(16)13-6-8-14(9-7-13)25-24-23-20;1-25(20,24)13-6-4-12(5-7-13)23-10-14(16(17,18)19)22-15(23)11-3-2-8-21-9-11/h6-13H,3-5H2,1-2H3;3-11H,1H2,2H3;2-10,17H,20H2,1H3;2-10H,1H2,(H2,20,24)
InChIKeyPVOYHTCYIQMCHH-UHFFFAOYSA-N
MW1407.57 g/mol
LogP15.67
Rot. Bonds15

About 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene

3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (PubChem CID 90765480) has the molecular formula C69H62F8N10O6S4 and a molecular weight of 1407.57 g/mol. Its IUPAC name is 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.

Molecular Properties

Compound Name3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
PubChem CID90765480
Molecular FormulaC69H62F8N10O6S4
Molecular Weight1407.57 g/mol
Exact Mass1406.36
IUPAC Name3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene
SMILESC=S(C)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.C=S(N)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(SOON)cc2)cc1.Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1
InChIInChI=1S/C19H20O2S.C17H14F3N3OS.C17H15F2N3O2S.C16H13F3N4OS/c1-14-6-8-15(9-7-14)18-4-3-5-19(18)16-10-12-17(13-11-16)22(2,20)21;1-25(2,24)14-7-5-13(6-8-14)23-11-15(17(18,19)20)22-16(23)12-4-3-9-21-10-12;1-11-2-4-12(5-3-11)16-10-15(17(18)19)21-22(16)13-6-8-14(9-7-13)25-24-23-20;1-25(20,24)13-6-4-12(5-7-13)23-10-14(16(17,18)19)22-15(23)11-3-2-8-21-9-11/h6-13H,3-5H2,1-2H3;3-11H,1H2,2H3;2-10,17H,20H2,1H3;2-10H,1H2,(H2,20,24)
InChIKeyPVOYHTCYIQMCHH-UHFFFAOYSA-N
XLogP15.67
TPSA218.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001407.57
LogP ≤ 515.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The IUPAC name of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene (CID 90765480) is 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene.
What is the SMILES notation for 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The canonical SMILES for 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is C=S(C)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.C=S(N)(=O)c1ccc(-n2cc(C(F)(F)F)nc2-c2cccnc2)cc1.Cc1ccc(-c2cc(C(F)F)nn2-c2ccc(SOON)cc2)cc1.Cc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)CCC2)cc1.
What is the InChIKey of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
The InChIKey is PVOYHTCYIQMCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S.C17H14F3N3OS.C17H15F2N3O2S.C16H13F3N4OS/c1-14-6-8-15(9-7-14)18-4-3-5-19(18)16-10-12-17(13-11-16)22(2,20)21;1-25(2,24)14-7-5-13(6-8-14)23-11-15(17(18,19)20)22-16(23)12-4-3-9-21-10-12;1-11-2-4-12(5-3-11)16-10-15(17(18)19)21-22(16)13-6-8-14(9-7-13)25-24-23-20;1-25(20,24)13-6-4-12(5-7-13)23-10-14(16(17,18)19)22-15(23)11-3-2-8-21-9-11/h6-13H,3-5H2,1-2H3;3-11H,1H2,2H3;2-10,17H,20H2,1H3;2-10H,1H2,(H2,20,24).
What are the key properties of 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene?
3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene has a molecular weight of 1407.57 g/mol, XLogP of 15.67, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-4-(trifluoromethyl)imidazol-2-yl]pyridine;O-[4-[3-(difluoromethyl)-5-(4-methylphenyl)pyrazol-1-yl]phenyl]sulfanyloxyhydroxylamine;methyl-methylidene-oxo-[4-[2-pyridin-3-yl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-λ6-sulfane;1-methyl-4-[2-(4-methylsulfonylphenyl)cyclopenten-1-yl]benzene is sourced from PubChem (CID 90765480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).