3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one

C20H22N2O5S — CID 4168023

IUPAC3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)c1
InChIInChI=1S/C20H22N2O5S/c1-24-15-7-5-6-14(10-15)22-18(23)12-21(20(22)28)11-13-8-16(25-2)19(27-4)17(9-13)26-3/h5-10H,11-12H2,1-4H3
InChIKeyBDXYBJHNWWSWEB-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.85
Rot. Bonds7

About 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one

3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (PubChem CID 4168023) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
PubChem CID4168023
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)c1
InChIInChI=1S/C20H22N2O5S/c1-24-15-7-5-6-14(10-15)22-18(23)12-21(20(22)28)11-13-8-16(25-2)19(27-4)17(9-13)26-3/h5-10H,11-12H2,1-4H3
InChIKeyBDXYBJHNWWSWEB-UHFFFAOYSA-N
XLogP2.85
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
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-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The IUPAC name of 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (CID 4168023) is 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The canonical SMILES for 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is COc1cccc(N2C(=O)CN(Cc3cc(OC)c(OC)c(OC)c3)C2=S)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The InChIKey is BDXYBJHNWWSWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-24-15-7-5-6-14(10-15)22-18(23)12-21(20(22)28)11-13-8-16(25-2)19(27-4)17(9-13)26-3/h5-10H,11-12H2,1-4H3.
What are the key properties of 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one has a molecular weight of 402.47 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 4168023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).