(E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine

C22H17F2NS — CID 87604197

IUPAC(E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine
SMILESCc1ccccc1/N=C(\C=C\Sc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C22H17F2NS/c1-16-6-2-5-9-21(16)25-22(19-7-3-4-8-20(19)24)14-15-26-18-12-10-17(23)11-13-18/h2-15H,1H3/b15-14+,25-22+
InChIKeyOBZRNTOHDQMMFI-ROURXOPPSA-N
MW365.45 g/mol
LogP6.70
Rot. Bonds5

About (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine

(E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine (PubChem CID 87604197) has the molecular formula C22H17F2NS and a molecular weight of 365.45 g/mol. Its IUPAC name is (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine
PubChem CID87604197
Molecular FormulaC22H17F2NS
Molecular Weight365.45 g/mol
Exact Mass365.10
IUPAC Name(E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine
SMILESCc1ccccc1/N=C(\C=C\Sc1ccc(F)cc1)c1ccccc1F
InChIInChI=1S/C22H17F2NS/c1-16-6-2-5-9-21(16)25-22(19-7-3-4-8-20(19)24)14-15-26-18-12-10-17(23)11-13-18/h2-15H,1H3/b15-14+,25-22+
InChIKeyOBZRNTOHDQMMFI-ROURXOPPSA-N
XLogP6.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.45
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diphenyl-2,3-dihydro-1,5-benzothiazepine
CID 611171
2-(4-Methylphenyl)-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728660
2H-1,4-Benzothiazine, 3-phenyl-
CID 415876
3-(4-fluorophenyl)-2H-1,4-benzothiazine
CID 44568430
4-(4-Fluorophenyl)-2-methyl-2,3-dihydro-1,5-benzothiazepine
CID 615342
2-Methyl-4-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 369428
7-(4-Fluorophenyl)-6a,7-dihydro-6H-[1]benzothiopyrano[3,4-c][1,5]benzothiazepine
CID 618062
N-(2,4-difluorophenyl)-4-methylthiobenzylideneamine
CID 129825129
2-(4-Fluorophenyl)-4-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 139217277
Benzenamine, N-(phenyl)(phenylthio)methylene-
CID 601889
7-methylsulfanyl-2,3-diphenyl-2H-1,4-benzothiazine
CID 11393897
7-methyl-2,3-diphenyl-2H-1,4-benzothiazine
CID 11738574

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine?
The IUPAC name of (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine (CID 87604197) is (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine.
What is the SMILES notation for (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine?
The canonical SMILES for (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine is Cc1ccccc1/N=C(\C=C\Sc1ccc(F)cc1)c1ccccc1F.
What is the InChIKey of (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine?
The InChIKey is OBZRNTOHDQMMFI-ROURXOPPSA-N. The full InChI is InChI=1S/C22H17F2NS/c1-16-6-2-5-9-21(16)25-22(19-7-3-4-8-20(19)24)14-15-26-18-12-10-17(23)11-13-18/h2-15H,1H3/b15-14+,25-22+.
What are the key properties of (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine?
(E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine has a molecular weight of 365.45 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluorophenyl)-3-(4-fluorophenyl)sulfanyl-N-(2-methylphenyl)prop-2-en-1-imine is sourced from PubChem (CID 87604197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).