(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C18H14BrFN2O4S — CID 18896771

IUPAC(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C18H14BrFN2O4S/c19-11-4-5-15(14(20)8-11)22-17(24)10-27-13-3-1-2-12(9-13)21-16(23)6-7-18(25)26/h1-9H,10H2,(H,21,23)(H,22,24)(H,25,26)/b7-6+
InChIKeyFQNYOJQGWFSKMJ-VOTSOKGWSA-N
MW453.29 g/mol
LogP3.90
Rot. Bonds7

About (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896771) has the molecular formula C18H14BrFN2O4S and a molecular weight of 453.29 g/mol. Its IUPAC name is (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896771
Molecular FormulaC18H14BrFN2O4S
Molecular Weight453.29 g/mol
Exact Mass451.98
IUPAC Name(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2ccc(Br)cc2F)c1
InChIInChI=1S/C18H14BrFN2O4S/c19-11-4-5-15(14(20)8-11)22-17(24)10-27-13-3-1-2-12(9-13)21-16(23)6-7-18(25)26/h1-9H,10H2,(H,21,23)(H,22,24)(H,25,26)/b7-6+
InChIKeyFQNYOJQGWFSKMJ-VOTSOKGWSA-N
XLogP3.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896915
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055
(E)-4-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896784
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
(E)-4-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896802
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19314888
(E)-4-[3-[2-(4-nitroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896789
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
(E)-4-oxo-4-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898789
4-(3-bromoanilino)-4-oxobut-2-enoic acid
CID 708585
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896771) is (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SCC(=O)Nc2ccc(Br)cc2F)c1.
What is the InChIKey of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is FQNYOJQGWFSKMJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H14BrFN2O4S/c19-11-4-5-15(14(20)8-11)22-17(24)10-27-13-3-1-2-12(9-13)21-16(23)6-7-18(25)26/h1-9H,10H2,(H,21,23)(H,22,24)(H,25,26)/b7-6+.
What are the key properties of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 453.29 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).