2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide

C21H19Cl2N3O3S — CID 2951957

IUPAC2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
SMILESC=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)C1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O3S/c1-3-9-25-17(12-19(27)24-14-6-4-5-13(22)10-14)20(28)26(21(25)30)15-7-8-18(29-2)16(23)11-15/h3-8,10-11,17H,1,9,12H2,2H3,(H,24,27)
InChIKeyRBURMMWTPKTVLO-UHFFFAOYSA-N
MW464.37 g/mol
LogP4.52
Rot. Bonds7

About 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 2951957) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
PubChem CID2951957
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide
SMILESC=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)C1CC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C21H19Cl2N3O3S/c1-3-9-25-17(12-19(27)24-14-6-4-5-13(22)10-14)20(28)26(21(25)30)15-7-8-18(29-2)16(23)11-15/h3-8,10-11,17H,1,9,12H2,2H3,(H,24,27)
InChIKeyRBURMMWTPKTVLO-UHFFFAOYSA-N
XLogP4.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 5216073
ethyl 4-[(4R)-4-[2-(3-chloroanilino)-2-oxoethyl]-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 28698452
methyl 2-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chlorophenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 3842139
2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 5079526
2-[3-(2-acetamidoethyl)-1-(3-chloro-4-methoxyphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 46505383
methyl 4-[[2-[1-(3-chlorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 3421690
2-[(4S)-1-(3-chloro-4-methoxyphenyl)-3-[3-(4-ethylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-chlorophenyl)acetamide
CID 98182682
2-[1-(3-chlorophenyl)-3-[2-(4-methoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 4189625
N-(3,5-dimethoxyphenyl)-2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 92742879
2-[1-(3-chloro-4-methoxyphenyl)-3-[3-(4-methylpiperazin-1-yl)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 46504258
N-(4-chlorophenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 28874003
ethyl 4-[[2-[1-(3-chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4212160

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide (CID 2951957) is 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide is C=CCN1C(=S)N(c2ccc(OC)c(Cl)c2)C(=O)C1CC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is RBURMMWTPKTVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-3-9-25-17(12-19(27)24-14-6-4-5-13(22)10-14)20(28)26(21(25)30)15-7-8-18(29-2)16(23)11-15/h3-8,10-11,17H,1,9,12H2,2H3,(H,24,27).
What are the key properties of 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide?
2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 464.37 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-methoxyphenyl)-5-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 2951957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).