(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

C28H21N3O5S2 — CID 19057471

IUPAC(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nc(-c3ccc(N4C(=O)CC(Sc5cccc(NC(=O)/C=C/C(=O)O)c5)C4=O)cc3)sc2c1
InChIInChI=1S/C28H21N3O5S2/c1-16-5-10-21-22(13-16)38-27(30-21)17-6-8-19(9-7-17)31-25(33)15-23(28(31)36)37-20-4-2-3-18(14-20)29-24(32)11-12-26(34)35/h2-14,23H,15H2,1H3,(H,29,32)(H,34,35)/b12-11+
InChIKeyKOWROCISLQSDTC-VAWYXSNFSA-N
MW543.63 g/mol
LogP5.28
Rot. Bonds7

About (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 19057471) has the molecular formula C28H21N3O5S2 and a molecular weight of 543.63 g/mol. Its IUPAC name is (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID19057471
Molecular FormulaC28H21N3O5S2
Molecular Weight543.63 g/mol
Exact Mass543.09
IUPAC Name(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESCc1ccc2nc(-c3ccc(N4C(=O)CC(Sc5cccc(NC(=O)/C=C/C(=O)O)c5)C4=O)cc3)sc2c1
InChIInChI=1S/C28H21N3O5S2/c1-16-5-10-21-22(13-16)38-27(30-21)17-6-8-19(9-7-17)31-25(33)15-23(28(31)36)37-20-4-2-3-18(14-20)29-24(32)11-12-26(34)35/h2-14,23H,15H2,1H3,(H,29,32)(H,34,35)/b12-11+
InChIKeyKOWROCISLQSDTC-VAWYXSNFSA-N
XLogP5.28
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.63
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129526
(3S)-3-(4-aminophenyl)sulfanyl-1-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 98089748
(3R)-3-(cyclopropylamino)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 40561365
(E)-4-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22779335
(E)-4-[4-[1-(2,6-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22778093
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 1290227
(3R)-3-(4-benzylpiperazin-1-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 30633686
(E)-3-(2,6-dichlorophenyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]prop-2-enamide
CID 6048381
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
(3S)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(pyridin-3-ylmethylamino)pyrrolidine-2,5-dione
CID 97267744

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (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) is (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is Cc1ccc2nc(-c3ccc(N4C(=O)CC(Sc5cccc(NC(=O)/C=C/C(=O)O)c5)C4=O)cc3)sc2c1.
What is the InChIKey of (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is KOWROCISLQSDTC-VAWYXSNFSA-N. The full InChI is InChI=1S/C28H21N3O5S2/c1-16-5-10-21-22(13-16)38-27(30-21)17-6-8-19(9-7-17)31-25(33)15-23(28(31)36)37-20-4-2-3-18(14-20)29-24(32)11-12-26(34)35/h2-14,23H,15H2,1H3,(H,29,32)(H,34,35)/b12-11+.
What are the key properties of (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 543.63 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 19057471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).