[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate

C20H16Cl2N2O5S — CID 2492052

IUPAC[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N2O5S/c21-12-6-7-14(22)15(8-12)23-17(25)10-29-19(27)11-30-16-9-18(26)24(20(16)28)13-4-2-1-3-5-13/h1-8,16H,9-11H2,(H,23,25)/t16-/m0/s1
InChIKeyWFTXZUGYISPDJR-INIZCTEOSA-N
MW467.33 g/mol
LogP3.54
Rot. Bonds7

About [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate

[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate (PubChem CID 2492052) has the molecular formula C20H16Cl2N2O5S and a molecular weight of 467.33 g/mol. Its IUPAC name is [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
PubChem CID2492052
Molecular FormulaC20H16Cl2N2O5S
Molecular Weight467.33 g/mol
Exact Mass466.02
IUPAC Name[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate
SMILESO=C(COC(=O)CS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H16Cl2N2O5S/c21-12-6-7-14(22)15(8-12)23-17(25)10-29-19(27)11-30-16-9-18(26)24(20(16)28)13-4-2-1-3-5-13/h1-8,16H,9-11H2,(H,23,25)/t16-/m0/s1
InChIKeyWFTXZUGYISPDJR-INIZCTEOSA-N
XLogP3.54
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 7393004
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-[(3S)-3-(2-aminophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99130136
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-phenylacetamide
CID 709521
2-[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
CID 776640
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylbenzoate
CID 18893671
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetic acid
CID 711215
N-(3-chloro-4-methoxyphenyl)-2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1243830
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7940037
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-naphthalen-2-ylacetamide
CID 1300027
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 3106521

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate (CID 2492052) is [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate is O=C(COC(=O)CS[C@H]1CC(=O)N(c2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
The InChIKey is WFTXZUGYISPDJR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5S/c21-12-6-7-14(22)15(8-12)23-17(25)10-29-19(27)11-30-16-9-18(26)24(20(16)28)13-4-2-1-3-5-13/h1-8,16H,9-11H2,(H,23,25)/t16-/m0/s1.
What are the key properties of [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate?
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate has a molecular weight of 467.33 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dichloroanilino)-2-oxoethyl] 2-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 2492052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).