[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

C18H16ClNO3S — CID 8627260

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H16ClNO3S/c1-13-7-8-16(15(19)11-13)20-17(21)12-23-18(22)9-10-24-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyDNIYXWNUNNKXMB-MDZDMXLPSA-N
MW361.85 g/mol
LogP4.44
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627260) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627260
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/Sc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H16ClNO3S/c1-13-7-8-16(15(19)11-13)20-17(21)12-23-18(22)9-10-24-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-9+
InChIKeyDNIYXWNUNNKXMB-MDZDMXLPSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 54.44
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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Related Compounds

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627275
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509224
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806673
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627547
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2507011
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792921
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627664

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627260) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/Sc2ccccc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is DNIYXWNUNNKXMB-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-13-7-8-16(15(19)11-13)20-17(21)12-23-18(22)9-10-24-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,20,21)/b10-9+.
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate has a molecular weight of 361.85 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).