(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile

C19H12Cl2FN3OS — CID 2482763

IUPAC(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
SMILESC[C@@H](C#N)SC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C19H12Cl2FN3OS/c1-11(10-23)27-19-24-16(9-12-6-7-13(20)14(21)8-12)18(26)25(19)17-5-3-2-4-15(17)22/h2-9,11H,1H3/b16-9-/t11-/m0/s1
InChIKeyJBLUQZPWJFTSBI-RCEBRVLHSA-N
MW420.30 g/mol
LogP5.52
Rot. Bonds3

About (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile

(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile (PubChem CID 2482763) has the molecular formula C19H12Cl2FN3OS and a molecular weight of 420.30 g/mol. Its IUPAC name is (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
PubChem CID2482763
Molecular FormulaC19H12Cl2FN3OS
Molecular Weight420.30 g/mol
Exact Mass419.01
IUPAC Name(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile
SMILESC[C@@H](C#N)SC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F
InChIInChI=1S/C19H12Cl2FN3OS/c1-11(10-23)27-19-24-16(9-12-6-7-13(20)14(21)8-12)18(26)25(19)17-5-3-2-4-15(17)22/h2-9,11H,1H3/b16-9-/t11-/m0/s1
InChIKeyJBLUQZPWJFTSBI-RCEBRVLHSA-N
XLogP5.52
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.30
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile (CID 2482763) is (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile is C[C@@H](C#N)SC1=N/C(=C\c2ccc(Cl)c(Cl)c2)C(=O)N1c1ccccc1F.
What is the InChIKey of (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
The InChIKey is JBLUQZPWJFTSBI-RCEBRVLHSA-N. The full InChI is InChI=1S/C19H12Cl2FN3OS/c1-11(10-23)27-19-24-16(9-12-6-7-13(20)14(21)8-12)18(26)25(19)17-5-3-2-4-15(17)22/h2-9,11H,1H3/b16-9-/t11-/m0/s1.
What are the key properties of (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile?
(2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile has a molecular weight of 420.30 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4Z)-4-[(3,4-dichlorophenyl)methylidene]-1-(2-fluorophenyl)-5-oxoimidazol-2-yl]sulfanylpropanenitrile is sourced from PubChem (CID 2482763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).