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

C20H21ClN2O4S — CID 4581172

IUPAC3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc(OC)c1OC
InChIInChI=1S/C20H21ClN2O4S/c1-12-5-6-14(21)9-15(12)23-18(24)11-22(20(23)28)10-13-7-16(25-2)19(27-4)17(8-13)26-3/h5-9H,10-11H2,1-4H3
InChIKeyWZIXKZMOURXYEG-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.81
Rot. Bonds6

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

3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (PubChem CID 4581172) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
PubChem CID4581172
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one
SMILESCOc1cc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc(OC)c1OC
InChIInChI=1S/C20H21ClN2O4S/c1-12-5-6-14(21)9-15(12)23-18(24)11-22(20(23)28)10-13-7-16(25-2)19(27-4)17(8-13)26-3/h5-9H,10-11H2,1-4H3
InChIKeyWZIXKZMOURXYEG-UHFFFAOYSA-N
XLogP3.81
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The IUPAC name of 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one (CID 4581172) is 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one.
What is the SMILES notation for 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The canonical SMILES for 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is COc1cc(CN2CC(=O)N(c3cc(Cl)ccc3C)C2=S)cc(OC)c1OC.
What is the InChIKey of 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
The InChIKey is WZIXKZMOURXYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-12-5-6-14(21)9-15(12)23-18(24)11-22(20(23)28)10-13-7-16(25-2)19(27-4)17(8-13)26-3/h5-9H,10-11H2,1-4H3.
What are the key properties of 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one?
3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one has a molecular weight of 420.92 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methylphenyl)-2-sulfanylidene-1-[(3,4,5-trimethoxyphenyl)methyl]imidazolidin-4-one is sourced from PubChem (CID 4581172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).