[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

C16H10Cl2F3NO3S — CID 2355450

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H10Cl2F3NO3S/c17-8-1-2-9(18)12(5-8)26-7-14(24)25-6-13(23)22-11-4-3-10(19)15(20)16(11)21/h1-5H,6-7H2,(H,22,23)
InChIKeyLPMBOLALFXVMSY-UHFFFAOYSA-N
MW424.23 g/mol
LogP4.68
Rot. Bonds6

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (PubChem CID 2355450) has the molecular formula C16H10Cl2F3NO3S and a molecular weight of 424.23 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
PubChem CID2355450
Molecular FormulaC16H10Cl2F3NO3S
Molecular Weight424.23 g/mol
Exact Mass422.97
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
SMILESO=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C16H10Cl2F3NO3S/c17-8-1-2-9(18)12(5-8)26-7-14(24)25-6-13(23)22-11-4-3-10(19)15(20)16(11)21/h1-5H,6-7H2,(H,22,23)
InChIKeyLPMBOLALFXVMSY-UHFFFAOYSA-N
XLogP4.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.23
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,4-Difluoroanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 2616604
[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2379715
[2-(2,5-Difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2381508
2-(2,5-dichlorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 4857878
(2-Anilino-2-oxoethyl) 2-(4-chlorophenyl)sulfanylacetate
CID 2524592
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 3640767
[2-(2,4-Difluoroanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 2357037
[2-(4-Fluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 3659399
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(2-chlorophenyl)sulfanylpropanoate
CID 41483886
(1-Anilino-1-oxopropan-2-yl) 3-(2-chlorophenyl)sulfanylpropanoate
CID 42968726
[2-(4-Acetamidoanilino)-2-oxoethyl] 3-(3-chlorophenyl)sulfanylpropanoate
CID 145974442
[2-(2,4-Difluoroanilino)-2-oxoethyl] 3-(4-chlorophenyl)sulfonylpropanoate
CID 2100693

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate (CID 2355450) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate is O=C(COC(=O)CSc1cc(Cl)ccc1Cl)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
The InChIKey is LPMBOLALFXVMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2F3NO3S/c17-8-1-2-9(18)12(5-8)26-7-14(24)25-6-13(23)22-11-4-3-10(19)15(20)16(11)21/h1-5H,6-7H2,(H,22,23).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate has a molecular weight of 424.23 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-(2,5-dichlorophenyl)sulfanylacetate is sourced from PubChem (CID 2355450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).