2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

C20H18ClF3N2O2S — CID 91278625

IUPAC2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCSC)cc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N2O2S/c1-29-11-10-28-19(27)14-8-6-13(7-9-14)17(12-18(25)20(22,23)24)26-16-5-3-2-4-15(16)21/h2-9,25H,10-12H2,1H3/b25-18-,26-17+
InChIKeyOZLROSRHKRJHQP-WLQRXMOLSA-N
MW442.89 g/mol
LogP5.95
Rot. Bonds8

About 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate

2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (PubChem CID 91278625) has the molecular formula C20H18ClF3N2O2S and a molecular weight of 442.89 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.

Molecular Properties

Compound Name2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
PubChem CID91278625
Molecular FormulaC20H18ClF3N2O2S
Molecular Weight442.89 g/mol
Exact Mass442.07
IUPAC Name2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
SMILES[H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCSC)cc1)C(F)(F)F
InChIInChI=1S/C20H18ClF3N2O2S/c1-29-11-10-28-19(27)14-8-6-13(7-9-14)17(12-18(25)20(22,23)24)26-16-5-3-2-4-15(16)21/h2-9,25H,10-12H2,1H3/b25-18-,26-17+
InChIKeyOZLROSRHKRJHQP-WLQRXMOLSA-N
XLogP5.95
TPSA62.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.89
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-propylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 91329723
(4-pyrazol-1-ylphenyl)methyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate
CID 90787425
methyl 5-[[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoyl]amino]furan-2-carboxylate
CID 91287966
[4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 91155529
2-methylsulfanylethyl 4-fluorobenzoate
CID 78790536
2-(4-methylphenyl)sulfonylethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632479
2-piperidin-1-ylethyl 4-[C-(2-amino-3,3,3-trifluoroprop-1-enyl)-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 162582694
tert-butyl 4-[5-[5-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-2-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 91411372
furan-2-ylmethyl 4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]benzoate
CID 59632872
2-propylsulfanylethyl 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoate
CID 68656079
(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
methyl 2-[3-[5-[N-(2,5-dichlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]thiophen-3-yl]-5-ethylphenyl]acetate
CID 90842389

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The IUPAC name of 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate (CID 91278625) is 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate.
What is the SMILES notation for 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The canonical SMILES for 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is [H]/N=C(/C/C(=N\c1ccccc1Cl)c1ccc(C(=O)OCCSC)cc1)C(F)(F)F.
What is the InChIKey of 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
The InChIKey is OZLROSRHKRJHQP-WLQRXMOLSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2S/c1-29-11-10-28-19(27)14-8-6-13(7-9-14)17(12-18(25)20(22,23)24)26-16-5-3-2-4-15(16)21/h2-9,25H,10-12H2,1H3/b25-18-,26-17+.
What are the key properties of 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate?
2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate has a molecular weight of 442.89 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 4-[N-(2-chlorophenyl)-C-(3,3,3-trifluoro-2-iminopropyl)carbonimidoyl]benzoate is sourced from PubChem (CID 91278625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).