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

C18H16ClNO3S — CID 8627275

IUPAC[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C18H16ClNO3S/c1-13-15(19)8-5-9-16(13)20-17(21)12-23-18(22)10-11-24-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21)/b11-10+
InChIKeyMYKGQQZKYQXSTK-ZHACJKMWSA-N
MW361.85 g/mol
LogP4.44
Rot. Bonds6

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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (PubChem CID 8627275) has the molecular formula C18H16ClNO3S and a molecular weight of 361.85 g/mol. Its IUPAC name is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
PubChem CID8627275
Molecular FormulaC18H16ClNO3S
Molecular Weight361.85 g/mol
Exact Mass361.05
IUPAC Name[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
SMILESCc1c(Cl)cccc1NC(=O)COC(=O)/C=C/Sc1ccccc1
InChIInChI=1S/C18H16ClNO3S/c1-13-15(19)8-5-9-16(13)20-17(21)12-23-18(22)10-11-24-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21)/b11-10+
InChIKeyMYKGQQZKYQXSTK-ZHACJKMWSA-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-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627260
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627315
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191653
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-thiophen-2-ylprop-2-enoate
CID 4997885
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 1191652
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627547
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627509
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627861
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4987646
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate
CID 8627982

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The IUPAC name of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate (CID 8627275) is [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate.
What is the SMILES notation for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The canonical SMILES for [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is Cc1c(Cl)cccc1NC(=O)COC(=O)/C=C/Sc1ccccc1.
What is the InChIKey of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
The InChIKey is MYKGQQZKYQXSTK-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H16ClNO3S/c1-13-15(19)8-5-9-16(13)20-17(21)12-23-18(22)10-11-24-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,20,21)/b11-10+.
What are the key properties of [2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate?
[2-(3-chloro-2-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-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-phenylsulfanylprop-2-enoate is sourced from PubChem (CID 8627275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).