[(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate

C18H18ClNO2S — CID 142226542

IUPAC[(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate
SMILESCC(=O)OC/C(Nc1ccccc1)=C(/C)Sc1ccccc1Cl
InChIInChI=1S/C18H18ClNO2S/c1-13(23-18-11-7-6-10-16(18)19)17(12-22-14(2)21)20-15-8-4-3-5-9-15/h3-11,20H,12H2,1-2H3/b17-13+
InChIKeyCYUKTRVTDGGEOM-GHRIWEEISA-N
MW347.87 g/mol
LogP5.34
Rot. Bonds6

About [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate

[(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate (PubChem CID 142226542) has the molecular formula C18H18ClNO2S and a molecular weight of 347.87 g/mol. Its IUPAC name is [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate
PubChem CID142226542
Molecular FormulaC18H18ClNO2S
Molecular Weight347.87 g/mol
Exact Mass347.07
IUPAC Name[(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate
SMILESCC(=O)OC/C(Nc1ccccc1)=C(/C)Sc1ccccc1Cl
InChIInChI=1S/C18H18ClNO2S/c1-13(23-18-11-7-6-10-16(18)19)17(12-22-14(2)21)20-15-8-4-3-5-9-15/h3-11,20H,12H2,1-2H3/b17-13+
InChIKeyCYUKTRVTDGGEOM-GHRIWEEISA-N
XLogP5.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.87
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenoxy)-N-phenylacetamide
CID 853450
(2-chlorophenyl) N,N'-diphenylcarbamimidothioate
CID 134917443
(2-anilino-2-oxoethyl) 2-(2-chlorophenyl)acetate
CID 8633215
[2-(3-acetylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 18293226
(2-anilino-2-oxoethyl) 2-(2,5-dichlorophenyl)sulfanylacetate
CID 7701715
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 35575333
[(Z)-2,3-dihydroxy-3-phenylprop-2-enyl] acetate
CID 70189068
2-acetamidooxy-N-phenylacetamide
CID 137320659
(3-chloro-2-oxo-3-phenylpropyl) acetate
CID 141131130
N-[4-[3-(2-chlorophenyl)sulfanylpropanoylamino]phenyl]-3-methylbutanamide
CID 33026059
N-(4-acetylphenyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 26665399
(2R)-2-amino-N-phenylpropanamide
CID 10607114

Frequently Asked Questions

What is the IUPAC name of [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate?
The IUPAC name of [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate (CID 142226542) is [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate.
What is the SMILES notation for [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate?
The canonical SMILES for [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate is CC(=O)OC/C(Nc1ccccc1)=C(/C)Sc1ccccc1Cl.
What is the InChIKey of [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate?
The InChIKey is CYUKTRVTDGGEOM-GHRIWEEISA-N. The full InChI is InChI=1S/C18H18ClNO2S/c1-13(23-18-11-7-6-10-16(18)19)17(12-22-14(2)21)20-15-8-4-3-5-9-15/h3-11,20H,12H2,1-2H3/b17-13+.
What are the key properties of [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate?
[(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate has a molecular weight of 347.87 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-anilino-3-(2-chlorophenyl)sulfanylbut-2-enyl] acetate is sourced from PubChem (CID 142226542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).