(4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one

C12H12N2OS — CID 135401364

IUPAC(4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one
SMILESCCSC1=N/C(=C\c2ccccc2)C(=O)N1
InChIInChI=1S/C12H12N2OS/c1-2-16-12-13-10(11(15)14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)/b10-8-
InChIKeyNOBLHNZMOKWDBT-NTMALXAHSA-N
MW232.31 g/mol
LogP2.27
Rot. Bonds2

About (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one

(4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one (PubChem CID 135401364) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one
PubChem CID135401364
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name(4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one
SMILESCCSC1=N/C(=C\c2ccccc2)C(=O)N1
InChIInChI=1S/C12H12N2OS/c1-2-16-12-13-10(11(15)14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)/b10-8-
InChIKeyNOBLHNZMOKWDBT-NTMALXAHSA-N
XLogP2.27
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one (CID 135401364) is (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one is CCSC1=N/C(=C\c2ccccc2)C(=O)N1.
What is the InChIKey of (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one?
The InChIKey is NOBLHNZMOKWDBT-NTMALXAHSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-2-16-12-13-10(11(15)14-12)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H,13,14,15)/b10-8-.
What are the key properties of (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one?
(4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one has a molecular weight of 232.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-2-ethylsulfanyl-1H-imidazol-5-one is sourced from PubChem (CID 135401364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).