[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C19H16N2O5S — CID 23967060

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O5S/c1-27-15-9-5-4-8-14(15)20-16(22)11-26-17(23)10-21-18(24)12-6-2-3-7-13(12)19(21)25/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyRLARETUJHFFWOL-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.19
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 23967060) has the molecular formula C19H16N2O5S and a molecular weight of 384.41 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID23967060
Molecular FormulaC19H16N2O5S
Molecular Weight384.41 g/mol
Exact Mass384.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCSc1ccccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O5S/c1-27-15-9-5-4-8-14(15)20-16(22)11-26-17(23)10-21-18(24)12-6-2-3-7-13(12)19(21)25/h2-9H,10-11H2,1H3,(H,20,22)
InChIKeyRLARETUJHFFWOL-UHFFFAOYSA-N
XLogP2.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554687
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630146
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4789818
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773480
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2336998
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554604
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554664
[2-(3-methoxyanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554588
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 8905852
[2-(2-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587887

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 23967060) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is CSc1ccccc1NC(=O)COC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is RLARETUJHFFWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5S/c1-27-15-9-5-4-8-14(15)20-16(22)11-26-17(23)10-21-18(24)12-6-2-3-7-13(12)19(21)25/h2-9H,10-11H2,1H3,(H,20,22).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 384.41 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 23967060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).