[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

C24H22N2O5S2 — CID 87772660

IUPAC[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(-c2cccc(CC3(c4cccc(OS(C)(=O)=O)c4)NC(=S)NC3=O)c2)c1
InChIInChI=1S/C24H22N2O5S2/c1-30-20-10-4-8-18(13-20)17-7-3-6-16(12-17)15-24(22(27)25-23(32)26-24)19-9-5-11-21(14-19)31-33(2,28)29/h3-14H,15H2,1-2H3,(H2,25,26,27,32)
InChIKeyGGRDLJUBUGHEEE-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.14
Rot. Bonds7

About [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate

[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (PubChem CID 87772660) has the molecular formula C24H22N2O5S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
PubChem CID87772660
Molecular FormulaC24H22N2O5S2
Molecular Weight482.58 g/mol
Exact Mass482.10
IUPAC Name[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
SMILESCOc1cccc(-c2cccc(CC3(c4cccc(OS(C)(=O)=O)c4)NC(=S)NC3=O)c2)c1
InChIInChI=1S/C24H22N2O5S2/c1-30-20-10-4-8-18(13-20)17-7-3-6-16(12-17)15-24(22(27)25-23(32)26-24)19-9-5-11-21(14-19)31-33(2,28)29/h3-14H,15H2,1-2H3,(H2,25,26,27,32)
InChIKeyGGRDLJUBUGHEEE-UHFFFAOYSA-N
XLogP3.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate with MolForge

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Related Compounds

[4-[4-[(3-bromo-4-fluorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
CID 87720044
[4-[4-[4-(3-methoxyphenyl)-2-pyridinyl]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate
CID 59764024
azane;1-methoxy-3-(3-methoxyphenyl)benzene
CID 174719266
1-methoxy-3-(3-methoxyphenyl)benzene;sulfane
CID 175169762
(5R)-5-(3-methoxyphenyl)-5-methyl-3-(2-methylsulfonylethyl)imidazolidine-2,4-dione
CID 94081397
(3-methylsulfonyloxyphenyl)methyl methanesulfonate
CID 59304405
1-methoxy-3-[1,4,4-tris(3-methoxyphenyl)cyclohexyl]benzene
CID 23534042
5-[5-[3-(hydroxymethyl)phenyl]furan-2-yl]-5-methyl-2-sulfanylideneimidazolidin-4-one
CID 89318364
3-(3-methylsulfonyloxyphenyl)propanoic acid
CID 51072050
3-(3-ethylphenyl)-5-(3-methoxyphenyl)pyridine
CID 71141792
4-(3-methoxyphenyl)-4-methylimidazolidin-2-one
CID 105458750
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate (CID 87772660) is [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is COc1cccc(-c2cccc(CC3(c4cccc(OS(C)(=O)=O)c4)NC(=S)NC3=O)c2)c1.
What is the InChIKey of [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
The InChIKey is GGRDLJUBUGHEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5S2/c1-30-20-10-4-8-18(13-20)17-7-3-6-16(12-17)15-24(22(27)25-23(32)26-24)19-9-5-11-21(14-19)31-33(2,28)29/h3-14H,15H2,1-2H3,(H2,25,26,27,32).
What are the key properties of [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate?
[3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate has a molecular weight of 482.58 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[3-(3-methoxyphenyl)phenyl]methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]phenyl] methanesulfonate is sourced from PubChem (CID 87772660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).