methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate

C20H19N3O2S — CID 22098419

IUPACmethyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3)C2=S)cc1
InChIInChI=1S/C20H19N3O2S/c1-25-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)26)18-9-4-16(14-21)5-10-18/h2-5,7-10H,6,11-13H2,1H3
InChIKeyJESIWTBEAMFGEY-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.28
Rot. Bonds5

About methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate

methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate (PubChem CID 22098419) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate
PubChem CID22098419
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Namemethyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3)C2=S)cc1
InChIInChI=1S/C20H19N3O2S/c1-25-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)26)18-9-4-16(14-21)5-10-18/h2-5,7-10H,6,11-13H2,1H3
InChIKeyJESIWTBEAMFGEY-UHFFFAOYSA-N
XLogP3.28
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate (CID 22098419) is methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate is COC(=O)CCc1ccc(N2CCN(c3ccc(C#N)cc3)C2=S)cc1.
What is the InChIKey of methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate?
The InChIKey is JESIWTBEAMFGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-25-19(24)11-6-15-2-7-17(8-3-15)22-12-13-23(20(22)26)18-9-4-16(14-21)5-10-18/h2-5,7-10H,6,11-13H2,1H3.
What are the key properties of methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate?
methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate has a molecular weight of 365.46 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(4-cyanophenyl)-2-sulfanylideneimidazolidin-1-yl]phenyl]propanoate is sourced from PubChem (CID 22098419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).