5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

C17H14F3N3OS2 — CID 91059586

IUPAC5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCc1c(S)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccncc1
InChIInChI=1S/C17H14F3N3OS2/c1-11-15(25)23(13-2-4-14(5-3-13)26-17(18,19)20)16(24)22(11)10-12-6-8-21-9-7-12/h2-9,25H,10H2,1H3
InChIKeyZFTTYOKNPUECQV-UHFFFAOYSA-N
MW397.45 g/mol
LogP4.29
Rot. Bonds4

About 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one

5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (PubChem CID 91059586) has the molecular formula C17H14F3N3OS2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
PubChem CID91059586
Molecular FormulaC17H14F3N3OS2
Molecular Weight397.45 g/mol
Exact Mass397.05
IUPAC Name5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
SMILESCc1c(S)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccncc1
InChIInChI=1S/C17H14F3N3OS2/c1-11-15(25)23(13-2-4-14(5-3-13)26-17(18,19)20)16(24)22(11)10-12-6-8-21-9-7-12/h2-9,25H,10H2,1H3
InChIKeyZFTTYOKNPUECQV-UHFFFAOYSA-N
XLogP4.29
TPSA39.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-2-carboxylic acid
CID 91019121
4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine-3-carboxylic acid
CID 90988500
4-hydroxy-5-methyl-1-[(2-phenoxy-4-pyridinyl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 90836578
2-(dimethylsulfamoylamino)-4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]pyridine
CID 91185920
1-(4-chlorophenyl)-3-[4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]urea
CID 90924951
4-chloro-N-[4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-2-pyridinyl]benzenesulfonamide
CID 91426433
4-hydroxy-5-methyl-1-[[2-(phenylsulfamoylamino)-4-pyridinyl]methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91035699
ethyl N-[4-[[4-hydroxy-5-methyl-2-oxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-1-yl]methyl]-3-pyridinyl]carbamate
CID 91386174
4-hydroxy-5-methyl-1-(3-methyl-1-pyridin-4-ylbutyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91413296
4-(pyridin-4-ylmethyl)-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 10368943
4-hydroxy-5-methyl-1-[(7-piperidin-1-ylquinolin-4-yl)methyl]-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91434546
4-hydroxy-1-(1-pyridin-4-ylpropyl)-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one
CID 91092155

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The IUPAC name of 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one (CID 91059586) is 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one.
What is the SMILES notation for 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The canonical SMILES for 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is Cc1c(S)n(-c2ccc(SC(F)(F)F)cc2)c(=O)n1Cc1ccncc1.
What is the InChIKey of 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
The InChIKey is ZFTTYOKNPUECQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3OS2/c1-11-15(25)23(13-2-4-14(5-3-13)26-17(18,19)20)16(24)22(11)10-12-6-8-21-9-7-12/h2-9,25H,10H2,1H3.
What are the key properties of 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one?
5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one has a molecular weight of 397.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(pyridin-4-ylmethyl)-4-sulfanyl-3-[4-(trifluoromethylsulfanyl)phenyl]imidazol-2-one is sourced from PubChem (CID 91059586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).