2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

C21H22ClN3O4S — CID 3754116

IUPAC2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(CCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(N)=O)cc1OC
InChIInChI=1S/C21H22ClN3O4S/c1-28-17-8-3-13(11-18(17)29-2)9-10-24-16(12-19(23)26)20(27)25(21(24)30)15-6-4-14(22)5-7-15/h3-8,11,16H,9-10,12H2,1-2H3,(H2,23,26)
InChIKeyNINMUZUHRNPIKD-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.78
Rot. Bonds8

About 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide

2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (PubChem CID 3754116) has the molecular formula C21H22ClN3O4S and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
PubChem CID3754116
Molecular FormulaC21H22ClN3O4S
Molecular Weight447.94 g/mol
Exact Mass447.10
IUPAC Name2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
SMILESCOc1ccc(CCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(N)=O)cc1OC
InChIInChI=1S/C21H22ClN3O4S/c1-28-17-8-3-13(11-18(17)29-2)9-10-24-16(12-19(23)26)20(27)25(21(24)30)15-6-4-14(22)5-7-15/h3-8,11,16H,9-10,12H2,1-2H3,(H2,23,26)
InChIKeyNINMUZUHRNPIKD-UHFFFAOYSA-N
XLogP2.78
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The IUPAC name of 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide (CID 3754116) is 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The canonical SMILES for 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is COc1ccc(CCN2C(=S)N(c3ccc(Cl)cc3)C(=O)C2CC(N)=O)cc1OC.
What is the InChIKey of 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
The InChIKey is NINMUZUHRNPIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4S/c1-28-17-8-3-13(11-18(17)29-2)9-10-24-16(12-19(23)26)20(27)25(21(24)30)15-6-4-14(22)5-7-15/h3-8,11,16H,9-10,12H2,1-2H3,(H2,23,26).
What are the key properties of 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide?
2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide has a molecular weight of 447.94 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide is sourced from PubChem (CID 3754116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).