(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

C18H14FNO4S — CID 22784725

IUPAC(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FNO4S/c19-13-3-1-12(2-4-13)16(21)11-25-15-7-5-14(6-8-15)20-17(22)9-10-18(23)24/h1-10H,11H2,(H,20,22)(H,23,24)/b10-9+
InChIKeyJDPXOXMQYFRJHO-MDZDMXLPSA-N
MW359.38 g/mol
LogP3.38
Rot. Bonds7

About (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid

(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (PubChem CID 22784725) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
PubChem CID22784725
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Name(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C18H14FNO4S/c19-13-3-1-12(2-4-13)16(21)11-25-15-7-5-14(6-8-15)20-17(22)9-10-18(23)24/h1-10H,11H2,(H,20,22)(H,23,24)/b10-9+
InChIKeyJDPXOXMQYFRJHO-MDZDMXLPSA-N
XLogP3.38
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.38
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-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784722
(E)-4-[4-(2-methoxy-2-oxoethyl)sulfanylanilino]-4-oxobut-2-enoic acid
CID 22784594
4-fluoro-N-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19629433
2-(4-chlorophenyl)-N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22776204
(E)-4-[4-[4-[4-[[(E)-3-carboxyprop-2-enoyl]amino]phenyl]sulfanylbenzoyl]anilino]-4-oxobut-2-enoic acid
CID 102267327
(E)-4-[4-[2-(3,5-dichloroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786118
(E)-4-oxo-4-[4-[2-oxo-2-(4-sulfamoylanilino)ethyl]sulfanylanilino]but-2-enoic acid
CID 22786162
(E)-4-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786135
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 22778312
(E)-4-oxo-4-[4-(trifluoromethylsulfanyl)anilino]but-2-enoic acid
CID 699500
N-(4-acetylphenyl)-2-(4-fluorophenyl)sulfanylacetamide
CID 2194131
(E)-4-[4-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786142

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid (CID 22784725) is (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1ccc(SCC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
The InChIKey is JDPXOXMQYFRJHO-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H14FNO4S/c19-13-3-1-12(2-4-13)16(21)11-25-15-7-5-14(6-8-15)20-17(22)9-10-18(23)24/h1-10H,11H2,(H,20,22)(H,23,24)/b10-9+.
What are the key properties of (E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid?
(E)-4-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.38, 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-(4-fluorophenyl)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 22784725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).