[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C18H23N3O5S — CID 9003621

IUPAC[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)CN1CCSC1=O
InChIInChI=1S/C18H23N3O5S/c1-12(2)9-19-17(24)13-5-3-4-6-14(13)20-15(22)11-26-16(23)10-21-7-8-27-18(21)25/h3-6,12H,7-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyGPJNIMSLQNZPLG-UHFFFAOYSA-N
MW393.47 g/mol
LogP1.72
Rot. Bonds8

About [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003621) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003621
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)CN1CCSC1=O
InChIInChI=1S/C18H23N3O5S/c1-12(2)9-19-17(24)13-5-3-4-6-14(13)20-15(22)11-26-16(23)10-21-7-8-27-18(21)25/h3-6,12H,7-11H2,1-2H3,(H,19,24)(H,20,22)
InChIKeyGPJNIMSLQNZPLG-UHFFFAOYSA-N
XLogP1.72
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 31124735
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003516
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003461
2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]benzamide
CID 47118630
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003515
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631839
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598474
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631888
N-(2-methylpropyl)-2-[(2-phenoxyacetyl)amino]benzamide
CID 18089922
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003620
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454637

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003621) is [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is CC(C)CNC(=O)c1ccccc1NC(=O)COC(=O)CN1CCSC1=O.
What is the InChIKey of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is GPJNIMSLQNZPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12(2)9-19-17(24)13-5-3-4-6-14(13)20-15(22)11-26-16(23)10-21-7-8-27-18(21)25/h3-6,12H,7-11H2,1-2H3,(H,19,24)(H,20,22).
What are the key properties of [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 393.47 g/mol, XLogP of 1.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).