(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C24H18BrFN2O4S — CID 18896915

IUPAC(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)c1
InChIInChI=1S/C24H18BrFN2O4S/c25-16-9-10-20(19(26)13-16)28-24(32)23(15-5-2-1-3-6-15)33-18-8-4-7-17(14-18)27-21(29)11-12-22(30)31/h1-14,23H,(H,27,29)(H,28,32)(H,30,31)/b12-11+
InChIKeyFSEBCXXGQRVHNW-VAWYXSNFSA-N
MW529.39 g/mol
LogP5.64
Rot. Bonds8

About (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896915) has the molecular formula C24H18BrFN2O4S and a molecular weight of 529.39 g/mol. Its IUPAC name is (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896915
Molecular FormulaC24H18BrFN2O4S
Molecular Weight529.39 g/mol
Exact Mass528.02
IUPAC Name(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)c1
InChIInChI=1S/C24H18BrFN2O4S/c25-16-9-10-20(19(26)13-16)28-24(32)23(15-5-2-1-3-6-15)33-18-8-4-7-17(14-18)27-21(29)11-12-22(30)31/h1-14,23H,(H,27,29)(H,28,32)(H,30,31)/b12-11+
InChIKeyFSEBCXXGQRVHNW-VAWYXSNFSA-N
XLogP5.64
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.39
LogP ≤ 55.64
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-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896916
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896771
(E)-4-oxo-4-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]but-2-enoic acid
CID 18898828
(E)-4-[3-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896944
N-(4-bromo-2-fluorophenyl)-2-phenyl-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712850
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786175
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308984
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
(2R)-N-(3-bromophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2268280
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21169743
(E)-N-[3-[2-(2,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902029
(E)-4-[3-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18895396

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896915) is (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccc(Br)cc2F)c2ccccc2)c1.
What is the InChIKey of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is FSEBCXXGQRVHNW-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H18BrFN2O4S/c25-16-9-10-20(19(26)13-16)28-24(32)23(15-5-2-1-3-6-15)33-18-8-4-7-17(14-18)27-21(29)11-12-22(30)31/h1-14,23H,(H,27,29)(H,28,32)(H,30,31)/b12-11+.
What are the key properties of (E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 529.39 g/mol, XLogP of 5.64, 8 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-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).