1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one

C22H28N2O5S — CID 123768308

IUPAC1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one
SMILESCC=S(Oc1cc(O)c(OC)c(OC)c1)c1ccc(N2CCN(CCC)C2=O)cc1
InChIInChI=1S/C22H28N2O5S/c1-5-11-23-12-13-24(22(23)26)16-7-9-18(10-8-16)30(6-2)29-17-14-19(25)21(28-4)20(15-17)27-3/h6-10,14-15,25H,5,11-13H2,1-4H3
InChIKeyQCZHPFZVYDCGJJ-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.51
Rot. Bonds8

About 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one

1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one (PubChem CID 123768308) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one.

Molecular Properties

Compound Name1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one
PubChem CID123768308
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one
SMILESCC=S(Oc1cc(O)c(OC)c(OC)c1)c1ccc(N2CCN(CCC)C2=O)cc1
InChIInChI=1S/C22H28N2O5S/c1-5-11-23-12-13-24(22(23)26)16-7-9-18(10-8-16)30(6-2)29-17-14-19(25)21(28-4)20(15-17)27-3/h6-10,14-15,25H,5,11-13H2,1-4H3
InChIKeyQCZHPFZVYDCGJJ-UHFFFAOYSA-N
XLogP4.51
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one?
The IUPAC name of 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one (CID 123768308) is 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one.
What is the SMILES notation for 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one?
The canonical SMILES for 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one is CC=S(Oc1cc(O)c(OC)c(OC)c1)c1ccc(N2CCN(CCC)C2=O)cc1.
What is the InChIKey of 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one?
The InChIKey is QCZHPFZVYDCGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-5-11-23-12-13-24(22(23)26)16-7-9-18(10-8-16)30(6-2)29-17-14-19(25)21(28-4)20(15-17)27-3/h6-10,14-15,25H,5,11-13H2,1-4H3.
What are the key properties of 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one?
1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one has a molecular weight of 432.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethylidene-(3-hydroxy-4,5-dimethoxyphenoxy)-λ4-sulfanyl]phenyl]-3-propylimidazolidin-2-one is sourced from PubChem (CID 123768308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).