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

C24H19ClN2O4S — CID 18896916

IUPAC(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H19ClN2O4S/c25-19-11-4-5-12-20(19)27-24(31)23(16-7-2-1-3-8-16)32-18-10-6-9-17(15-18)26-21(28)13-14-22(29)30/h1-15,23H,(H,26,28)(H,27,31)(H,29,30)/b14-13+
InChIKeyPTWITWHUHWXSNH-BUHFOSPRSA-N
MW466.95 g/mol
LogP5.39
Rot. Bonds8

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

(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 18896916) has the molecular formula C24H19ClN2O4S and a molecular weight of 466.95 g/mol. Its IUPAC name is (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID18896916
Molecular FormulaC24H19ClN2O4S
Molecular Weight466.95 g/mol
Exact Mass466.08
IUPAC Name(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1
InChIInChI=1S/C24H19ClN2O4S/c25-19-11-4-5-12-20(19)27-24(31)23(16-7-2-1-3-8-16)32-18-10-6-9-17(15-18)26-21(28)13-14-22(29)30/h1-15,23H,(H,26,28)(H,27,31)(H,29,30)/b14-13+
InChIKeyPTWITWHUHWXSNH-BUHFOSPRSA-N
XLogP5.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903168
N-(2-chlorophenyl)-2-phenyl-2-phenylsulfanylacetamide
CID 2904145
(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
2-(3-acetamidophenyl)sulfanyl-N-(2,5-dichlorophenyl)-2-phenylacetamide
CID 18901161
(E)-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 18902050
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
(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
N-[(Z)-3-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19306105

Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 18896916) is (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(SC(C(=O)Nc2ccccc2Cl)c2ccccc2)c1.
What is the InChIKey of (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is PTWITWHUHWXSNH-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H19ClN2O4S/c25-19-11-4-5-12-20(19)27-24(31)23(16-7-2-1-3-8-16)32-18-10-6-9-17(15-18)26-21(28)13-14-22(29)30/h1-15,23H,(H,26,28)(H,27,31)(H,29,30)/b14-13+.
What are the key properties of (E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[3-[2-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 466.95 g/mol, XLogP of 5.39, 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-(2-chloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 18896916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).