S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate

C21H16F3NO2S — CID 2746482

IUPACS-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate
SMILESCc1ccc(SC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1
InChIInChI=1S/C21H16F3NO2S/c1-14-5-8-18(9-6-14)28-20(27)16-4-2-3-15(11-16)12-25-13-17(21(22,23)24)7-10-19(25)26/h2-11,13H,12H2,1H3
InChIKeyWTZGHLXCLAGILW-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.16
Rot. Bonds4

About S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate

S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate (PubChem CID 2746482) has the molecular formula C21H16F3NO2S and a molecular weight of 403.43 g/mol. Its IUPAC name is S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate
PubChem CID2746482
Molecular FormulaC21H16F3NO2S
Molecular Weight403.43 g/mol
Exact Mass403.09
IUPAC NameS-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate
SMILESCc1ccc(SC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1
InChIInChI=1S/C21H16F3NO2S/c1-14-5-8-18(9-6-14)28-20(27)16-4-2-3-15(11-16)12-25-13-17(21(22,23)24)7-10-19(25)26/h2-11,13H,12H2,1H3
InChIKeyWTZGHLXCLAGILW-UHFFFAOYSA-N
XLogP5.16
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenesulfonamide
CID 30028160
N-[(2,4-dimethoxyphenyl)carbamoyl]-3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzamide
CID 4164641
methyl 4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzoate
CID 1486027
N-(2,6-dimethylphenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697298
N-ethyl-N-(3-methylphenyl)-6-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8698060
1-[(3-bromo-4-methoxyphenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 60673927
S-[4-(trifluoromethyl)phenyl] 3-[[1-(3,4-dichlorophenyl)ethylideneamino]oxymethyl]benzenecarbothioate
CID 2821573
1-methyl-3-[[6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carbonyl]amino]thiourea
CID 2766579
[[amino-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]methylidene]amino] benzoate
CID 3314191
N-(4-fluorophenyl)-6-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 8697248
methyl 1-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxylate
CID 30093772
5-methyl-4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]thiophene-2-carboxylic acid
CID 80720825

Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate?
The IUPAC name of S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate (CID 2746482) is S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate.
What is the SMILES notation for S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate?
The canonical SMILES for S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate is Cc1ccc(SC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1.
What is the InChIKey of S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate?
The InChIKey is WTZGHLXCLAGILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO2S/c1-14-5-8-18(9-6-14)28-20(27)16-4-2-3-15(11-16)12-25-13-17(21(22,23)24)7-10-19(25)26/h2-11,13H,12H2,1H3.
What are the key properties of S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate?
S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate has a molecular weight of 403.43 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) 3-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]benzenecarbothioate is sourced from PubChem (CID 2746482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).