[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

C22H23FN2O6S2 — CID 41194143

IUPAC[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Nc1ccccc1F
InChIInChI=1S/C22H23FN2O6S2/c23-18-8-4-5-9-19(18)24-20(26)13-32-14-22(28)31-12-21(27)25(16-6-2-1-3-7-16)17-10-11-33(29,30)15-17/h1-9,17H,10-15H2,(H,24,26)/t17-/m0/s1
InChIKeyMUQLWUJNPRUETK-KRWDZBQOSA-N
MW494.57 g/mol
LogP2.26
Rot. Bonds9

About [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 41194143) has the molecular formula C22H23FN2O6S2 and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID41194143
Molecular FormulaC22H23FN2O6S2
Molecular Weight494.57 g/mol
Exact Mass494.10
IUPAC Name[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Nc1ccccc1F
InChIInChI=1S/C22H23FN2O6S2/c23-18-8-4-5-9-19(18)24-20(26)13-32-14-22(28)31-12-21(27)25(16-6-2-1-3-7-16)17-10-11-33(29,30)15-17/h1-9,17H,10-15H2,(H,24,26)/t17-/m0/s1
InChIKeyMUQLWUJNPRUETK-KRWDZBQOSA-N
XLogP2.26
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate with MolForge

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Related Compounds

[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 8661234
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-methoxyacetate
CID 8015354
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] cyclopropanecarboxylate
CID 7863244
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-fluorophenyl)sulfanyl-N-phenylacetamide
CID 7964653
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798844
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenoxy)-N-phenylacetamide
CID 7817842
[2-(N-[(3R)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 7867468
benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812607
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284486
[2-(N-(1,1-dioxothiolan-3-yl)anilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 42985689
2-(4-chlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7816188

Frequently Asked Questions

What is the IUPAC name of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 41194143) is [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is O=C(CSCC(=O)OCC(=O)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1)Nc1ccccc1F.
What is the InChIKey of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is MUQLWUJNPRUETK-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN2O6S2/c23-18-8-4-5-9-19(18)24-20(26)13-32-14-22(28)31-12-21(27)25(16-6-2-1-3-7-16)17-10-11-33(29,30)15-17/h1-9,17H,10-15H2,(H,24,26)/t17-/m0/s1.
What are the key properties of [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
[2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 494.57 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-[(3S)-1,1-dioxothiolan-3-yl]anilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 41194143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).