(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C20H15ClN2O5S — CID 22779335

IUPAC(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H15ClN2O5S/c21-12-1-5-14(6-2-12)23-18(25)11-16(20(23)28)29-15-7-3-13(4-8-15)22-17(24)9-10-19(26)27/h1-10,16H,11H2,(H,22,24)(H,26,27)/b10-9+
InChIKeySVKZRZABWLVEIT-MDZDMXLPSA-N
MW430.87 g/mol
LogP3.34
Rot. Bonds6

About (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22779335) has the molecular formula C20H15ClN2O5S and a molecular weight of 430.87 g/mol. Its IUPAC name is (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22779335
Molecular FormulaC20H15ClN2O5S
Molecular Weight430.87 g/mol
Exact Mass430.04
IUPAC Name(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C20H15ClN2O5S/c21-12-1-5-14(6-2-12)23-18(25)11-16(20(23)28)29-15-7-3-13(4-8-15)22-17(24)9-10-19(26)27/h1-10,16H,11H2,(H,22,24)(H,26,27)/b10-9+
InChIKeySVKZRZABWLVEIT-MDZDMXLPSA-N
XLogP3.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.87
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129526
(E)-4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129078
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
2,4-dichloro-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]benzamide
CID 23100634
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23096670
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22779335) is (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is SVKZRZABWLVEIT-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H15ClN2O5S/c21-12-1-5-14(6-2-12)23-18(25)11-16(20(23)28)29-15-7-3-13(4-8-15)22-17(24)9-10-19(26)27/h1-10,16H,11H2,(H,22,24)(H,26,27)/b10-9+.
What are the key properties of (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 430.87 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22779335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).