[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C18H16FNO3S — CID 2343248

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCSc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H16FNO3S/c1-24-16-5-3-2-4-15(16)20-17(21)12-23-18(22)11-8-13-6-9-14(19)10-7-13/h2-11H,12H2,1H3,(H,20,21)/b11-8+
InChIKeyKUJHABAABFRMOI-DHZHZOJOSA-N
MW345.40 g/mol
LogP3.74
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 2343248) has the molecular formula C18H16FNO3S and a molecular weight of 345.40 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID2343248
Molecular FormulaC18H16FNO3S
Molecular Weight345.40 g/mol
Exact Mass345.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCSc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C18H16FNO3S/c1-24-16-5-3-2-4-15(16)20-17(21)12-23-18(22)11-8-13-6-9-14(19)10-7-13/h2-11H,12H2,1H3,(H,20,21)/b11-8+
InChIKeyKUJHABAABFRMOI-DHZHZOJOSA-N
XLogP3.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 2343248) is [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CSc1ccccc1NC(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is KUJHABAABFRMOI-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H16FNO3S/c1-24-16-5-3-2-4-15(16)20-17(21)12-23-18(22)11-8-13-6-9-14(19)10-7-13/h2-11H,12H2,1H3,(H,20,21)/b11-8+.
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 345.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 2343248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).