3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile

C24H22FN5O3S — CID 88931195

IUPAC3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(N2C(=O)C(C)(C)N(c3ccc(OCCc4ncc[nH]4)cc3)C2=S)c1F
InChIInChI=1S/C24H22FN5O3S/c1-24(2)22(31)29(18-9-4-15(14-26)21(32-3)20(18)25)23(34)30(24)16-5-7-17(8-6-16)33-13-10-19-27-11-12-28-19/h4-9,11-12H,10,13H2,1-3H3,(H,27,28)
InChIKeyIKWYZAODMJHDLG-UHFFFAOYSA-N
MW479.54 g/mol
LogP3.97
Rot. Bonds7

About 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile

3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile (PubChem CID 88931195) has the molecular formula C24H22FN5O3S and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile
PubChem CID88931195
Molecular FormulaC24H22FN5O3S
Molecular Weight479.54 g/mol
Exact Mass479.14
IUPAC Name3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile
SMILESCOc1c(C#N)ccc(N2C(=O)C(C)(C)N(c3ccc(OCCc4ncc[nH]4)cc3)C2=S)c1F
InChIInChI=1S/C24H22FN5O3S/c1-24(2)22(31)29(18-9-4-15(14-26)21(32-3)20(18)25)23(34)30(24)16-5-7-17(8-6-16)33-13-10-19-27-11-12-28-19/h4-9,11-12H,10,13H2,1-3H3,(H,27,28)
InChIKeyIKWYZAODMJHDLG-UHFFFAOYSA-N
XLogP3.97
TPSA94.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile?
The IUPAC name of 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile (CID 88931195) is 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile.
What is the SMILES notation for 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile?
The canonical SMILES for 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile is COc1c(C#N)ccc(N2C(=O)C(C)(C)N(c3ccc(OCCc4ncc[nH]4)cc3)C2=S)c1F.
What is the InChIKey of 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile?
The InChIKey is IKWYZAODMJHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O3S/c1-24(2)22(31)29(18-9-4-15(14-26)21(32-3)20(18)25)23(34)30(24)16-5-7-17(8-6-16)33-13-10-19-27-11-12-28-19/h4-9,11-12H,10,13H2,1-3H3,(H,27,28).
What are the key properties of 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile?
3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile has a molecular weight of 479.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[3-[4-[2-(1H-imidazol-2-yl)ethoxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-methoxybenzonitrile is sourced from PubChem (CID 88931195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).