(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C24H19BrN2O4S — CID 22786175

IUPAC(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H19BrN2O4S/c25-17-6-8-19(9-7-17)27-24(31)23(16-4-2-1-3-5-16)32-20-12-10-18(11-13-20)26-21(28)14-15-22(29)30/h1-15,23H,(H,26,28)(H,27,31)(H,29,30)/b15-14+
InChIKeyBHYHHQBIHQCYPY-CCEZHUSRSA-N
MW511.40 g/mol
LogP5.50
Rot. Bonds8

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

(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22786175) has the molecular formula C24H19BrN2O4S and a molecular weight of 511.40 g/mol. Its IUPAC name is (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22786175
Molecular FormulaC24H19BrN2O4S
Molecular Weight511.40 g/mol
Exact Mass510.02
IUPAC Name(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C24H19BrN2O4S/c25-17-6-8-19(9-7-17)27-24(31)23(16-4-2-1-3-5-16)32-20-12-10-18(11-13-20)26-21(28)14-15-22(29)30/h1-15,23H,(H,26,28)(H,27,31)(H,29,30)/b15-14+
InChIKeyBHYHHQBIHQCYPY-CCEZHUSRSA-N
XLogP5.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.50
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-[4-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786205
(E)-4-[4-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713272
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
N-(4-bromophenyl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168358
(E)-4-[4-[(1S)-2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 92528523
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(4-bromophenyl)-2-phenylacetamide
CID 21169748
(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
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896915
N,2-diphenyl-2-phenylsulfanylacetamide
CID 2885898
(2S)-N,2-diphenyl-2-phenylsulfanylacetamide
CID 821034

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22786175) is (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SC(C(=O)Nc2ccc(Br)cc2)c2ccccc2)cc1.
What is the InChIKey of (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is BHYHHQBIHQCYPY-CCEZHUSRSA-N. The full InChI is InChI=1S/C24H19BrN2O4S/c25-17-6-8-19(9-7-17)27-24(31)23(16-4-2-1-3-5-16)32-20-12-10-18(11-13-20)26-21(28)14-15-22(29)30/h1-15,23H,(H,26,28)(H,27,31)(H,29,30)/b15-14+.
What are the key properties of (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 511.40 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22786175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).