methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

C20H17Cl2N3O4S — CID 3842139

IUPACmethyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2cccc(Cl)c2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-7-5-12(21)6-8-14)19(28)25(20(24)30)15-4-2-3-13(22)9-15/h2-9,16H,10-11H2,1H3,(H,23,26)
InChIKeyZASAKZXCFOSYSI-UHFFFAOYSA-N
MW466.35 g/mol
LogP3.50
Rot. Bonds6

About methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate

methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (PubChem CID 3842139) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
PubChem CID3842139
Molecular FormulaC20H17Cl2N3O4S
Molecular Weight466.35 g/mol
Exact Mass465.03
IUPAC Namemethyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
SMILESCOC(=O)CN1C(=S)N(c2cccc(Cl)c2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C20H17Cl2N3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-7-5-12(21)6-8-14)19(28)25(20(24)30)15-4-2-3-13(22)9-15/h2-9,16H,10-11H2,1H3,(H,23,26)
InChIKeyZASAKZXCFOSYSI-UHFFFAOYSA-N
XLogP3.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5R)-3-(4-chlorophenyl)-5-[2-(4-ethoxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 40971357
N-(4-chlorophenyl)-2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 4517482
2-[1-(3-chlorophenyl)-3-[(4-chlorophenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 4199018
methyl 2-[5-[2-(4-methoxyanilino)-2-oxoethyl]-3-(4-methoxyphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 2892719
2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4189625
2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-phenylacetamide
CID 3457715
2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 5079526
2-[1-(3-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 4684498
methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3421690
2-[(4S)-3-(2-acetamidoethyl)-1-(3-methylsulfanylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 92654355
N-(4-chlorophenyl)-2-[(4S)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-1-(4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 98182753
N-(4-chlorophenyl)-2-[(4S)-1-(4-chlorophenyl)-3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 99657878

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The IUPAC name of methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate (CID 3842139) is methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is COC(=O)CN1C(=S)N(c2cccc(Cl)c2)C(=O)C1CC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
The InChIKey is ZASAKZXCFOSYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-29-18(27)11-24-16(10-17(26)23-14-7-5-12(21)6-8-14)19(28)25(20(24)30)15-4-2-3-13(22)9-15/h2-9,16H,10-11H2,1H3,(H,23,26).
What are the key properties of methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate?
methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate has a molecular weight of 466.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate is sourced from PubChem (CID 3842139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).