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

C26H19ClN2O6S — CID 99129526

IUPAC(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1
InChIInChI=1S/C26H19ClN2O6S/c27-16-4-8-19(9-5-16)35-20-10-6-18(7-11-20)29-24(31)15-22(26(29)34)36-21-3-1-2-17(14-21)28-23(30)12-13-25(32)33/h1-14,22H,15H2,(H,28,30)(H,32,33)/b13-12+/t22-/m1/s1
InChIKeyQBTRRXNUQHZKIW-CHHLAKQQSA-N
MW522.97 g/mol
LogP5.14
Rot. Bonds8

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

(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 99129526) has the molecular formula C26H19ClN2O6S and a molecular weight of 522.97 g/mol. Its IUPAC name is (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID99129526
Molecular FormulaC26H19ClN2O6S
Molecular Weight522.97 g/mol
Exact Mass522.07
IUPAC Name(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1
InChIInChI=1S/C26H19ClN2O6S/c27-16-4-8-19(9-5-16)35-20-10-6-18(7-11-20)29-24(31)15-22(26(29)34)36-21-3-1-2-17(14-21)28-23(30)12-13-25(32)33/h1-14,22H,15H2,(H,28,30)(H,32,33)/b13-12+/t22-/m1/s1
InChIKeyQBTRRXNUQHZKIW-CHHLAKQQSA-N
XLogP5.14
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.97
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22779335
(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19057471
N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679654
(E)-4-[4-[(3S)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129078
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
N-[(Z)-3-[3-[1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(9-ethylcarbazol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057633
N-[(Z)-3-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679685
(3R)-3-(3-aminophenyl)sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 98470656
1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129536
1-[3-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057700
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 99129526) is (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(S[C@@H]2CC(=O)N(c3ccc(Oc4ccc(Cl)cc4)cc3)C2=O)c1.
What is the InChIKey of (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is QBTRRXNUQHZKIW-CHHLAKQQSA-N. The full InChI is InChI=1S/C26H19ClN2O6S/c27-16-4-8-19(9-5-16)35-20-10-6-18(7-11-20)29-24(31)15-22(26(29)34)36-21-3-1-2-17(14-21)28-23(30)12-13-25(32)33/h1-14,22H,15H2,(H,28,30)(H,32,33)/b13-12+/t22-/m1/s1.
What are the key properties of (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 522.97 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 99129526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).