[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate

C30H23ClF2N4OS2 — CID 155552165

IUPAC[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESO=C1/C(=C/c2ccccc2F)CN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)C/C1=C\c1ccccc1F
InChIInChI=1S/C30H23ClF2N4OS2/c31-26-10-4-1-9-22(26)17-37-18-25(34-35-37)19-40-30(39)36-15-23(13-20-7-2-5-11-27(20)32)29(38)24(16-36)14-21-8-3-6-12-28(21)33/h1-14,18H,15-17,19H2/b23-13+,24-14+
InChIKeyWWTBYYZBQHMYCW-RNIAWFEPSA-N
MW593.12 g/mol
LogP6.83
Rot. Bonds6

About [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate

[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate (PubChem CID 155552165) has the molecular formula C30H23ClF2N4OS2 and a molecular weight of 593.12 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
PubChem CID155552165
Molecular FormulaC30H23ClF2N4OS2
Molecular Weight593.12 g/mol
Exact Mass592.10
IUPAC Name[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESO=C1/C(=C/c2ccccc2F)CN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)C/C1=C\c1ccccc1F
InChIInChI=1S/C30H23ClF2N4OS2/c31-26-10-4-1-9-22(26)17-37-18-25(34-35-37)19-40-30(39)36-15-23(13-20-7-2-5-11-27(20)32)29(38)24(16-36)14-21-8-3-6-12-28(21)33/h1-14,18H,15-17,19H2/b23-13+,24-14+
InChIKeyWWTBYYZBQHMYCW-RNIAWFEPSA-N
XLogP6.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.12
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The IUPAC name of [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate (CID 155552165) is [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate.
What is the SMILES notation for [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The canonical SMILES for [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate is O=C1/C(=C/c2ccccc2F)CN(C(=S)SCc2cn(Cc3ccccc3Cl)nn2)C/C1=C\c1ccccc1F.
What is the InChIKey of [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The InChIKey is WWTBYYZBQHMYCW-RNIAWFEPSA-N. The full InChI is InChI=1S/C30H23ClF2N4OS2/c31-26-10-4-1-9-22(26)17-37-18-25(34-35-37)19-40-30(39)36-15-23(13-20-7-2-5-11-27(20)32)29(38)24(16-36)14-21-8-3-6-12-28(21)33/h1-14,18H,15-17,19H2/b23-13+,24-14+.
What are the key properties of [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
[1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate has a molecular weight of 593.12 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methyl]triazol-4-yl]methyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate is sourced from PubChem (CID 155552165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).