2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile

C21H19N3O2S — CID 56694263

IUPAC2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCc1ccc(N2C(=O)/C(=C\c3ccccc3OCC#N)N(C)C2=S)cc1C
InChIInChI=1S/C21H19N3O2S/c1-14-8-9-17(12-15(14)2)24-20(25)18(23(3)21(24)27)13-16-6-4-5-7-19(16)26-11-10-22/h4-9,12-13H,11H2,1-3H3/b18-13+
InChIKeyOHZLZYJQPYZMCK-QGOAFFKASA-N
MW377.47 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile

2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile (PubChem CID 56694263) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile
PubChem CID56694263
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile
SMILESCc1ccc(N2C(=O)/C(=C\c3ccccc3OCC#N)N(C)C2=S)cc1C
InChIInChI=1S/C21H19N3O2S/c1-14-8-9-17(12-15(14)2)24-20(25)18(23(3)21(24)27)13-16-6-4-5-7-19(16)26-11-10-22/h4-9,12-13H,11H2,1-3H3/b18-13+
InChIKeyOHZLZYJQPYZMCK-QGOAFFKASA-N
XLogP3.81
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile (CID 56694263) is 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile is Cc1ccc(N2C(=O)/C(=C\c3ccccc3OCC#N)N(C)C2=S)cc1C.
What is the InChIKey of 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
The InChIKey is OHZLZYJQPYZMCK-QGOAFFKASA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-14-8-9-17(12-15(14)2)24-20(25)18(23(3)21(24)27)13-16-6-4-5-7-19(16)26-11-10-22/h4-9,12-13H,11H2,1-3H3/b18-13+.
What are the key properties of 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile?
2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile has a molecular weight of 377.47 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[1-(3,4-dimethylphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 56694263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).