[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

C18H19NO3S2 — CID 24982897

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCSc1ccccc1NC(=O)COC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C18H19NO3S2/c1-13-7-9-14(10-8-13)24-12-18(21)22-11-17(20)19-15-5-3-4-6-16(15)23-2/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyHXKXTJLPBRHEFV-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.99
Rot. Bonds7

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (PubChem CID 24982897) has the molecular formula C18H19NO3S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
PubChem CID24982897
Molecular FormulaC18H19NO3S2
Molecular Weight361.49 g/mol
Exact Mass361.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate
SMILESCSc1ccccc1NC(=O)COC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C18H19NO3S2/c1-13-7-9-14(10-8-13)24-12-18(21)22-11-17(20)19-15-5-3-4-6-16(15)23-2/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyHXKXTJLPBRHEFV-UHFFFAOYSA-N
XLogP3.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate (CID 24982897) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is CSc1ccccc1NC(=O)COC(=O)CSc1ccc(C)cc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
The InChIKey is HXKXTJLPBRHEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S2/c1-13-7-9-14(10-8-13)24-12-18(21)22-11-17(20)19-15-5-3-4-6-16(15)23-2/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate has a molecular weight of 361.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methylphenyl)sulfanylacetate is sourced from PubChem (CID 24982897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).