(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C18H13Cl2NO4S — CID 22784722

IUPAC(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H13Cl2NO4S/c19-14-6-1-11(9-15(14)20)16(22)10-26-13-4-2-12(3-5-13)21-17(23)7-8-18(24)25/h1-9H,10H2,(H,21,23)(H,24,25)/b8-7+
InChIKeyVKWACWOMWYYNEB-BQYQJAHWSA-N
MW410.28 g/mol
LogP4.55
Rot. Bonds7

About (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22784722) has the molecular formula C18H13Cl2NO4S and a molecular weight of 410.28 g/mol. Its IUPAC name is (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22784722
Molecular FormulaC18H13Cl2NO4S
Molecular Weight410.28 g/mol
Exact Mass408.99
IUPAC Name(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C18H13Cl2NO4S/c19-14-6-1-11(9-15(14)20)16(22)10-26-13-4-2-12(3-5-13)21-17(23)7-8-18(24)25/h1-9H,10H2,(H,21,23)(H,24,25)/b8-7+
InChIKeyVKWACWOMWYYNEB-BQYQJAHWSA-N
XLogP4.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784725
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-2-phenylacetamide
CID 22779195
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 22779188
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
2,4-dichloro-N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23098450
(E)-4-[4-[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 19713248
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]benzenesulfonamide
CID 22782755
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
(E)-4-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22785047
(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
CID 102267327

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22784722) is (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is VKWACWOMWYYNEB-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H13Cl2NO4S/c19-14-6-1-11(9-15(14)20)16(22)10-26-13-4-2-12(3-5-13)21-17(23)7-8-18(24)25/h1-9H,10H2,(H,21,23)(H,24,25)/b8-7+.
What are the key properties of (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 410.28 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22784722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).