[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C17H21N3O5S — CID 9003620

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)COC(=O)CN1CCSC1=O
InChIInChI=1S/C17H21N3O5S/c1-11-4-3-5-12(2)16(11)19-13(21)8-18-14(22)10-25-15(23)9-20-6-7-26-17(20)24/h3-5H,6-10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyHJXAWHUDLTXOLZ-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.07
Rot. Bonds7

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003620) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003620
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)COC(=O)CN1CCSC1=O
InChIInChI=1S/C17H21N3O5S/c1-11-4-3-5-12(2)16(11)19-13(21)8-18-14(22)10-25-15(23)9-20-6-7-26-17(20)24/h3-5H,6-10H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyHJXAWHUDLTXOLZ-UHFFFAOYSA-N
XLogP1.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.07
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-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003458
methyl 4-[[[2-[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8776705
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003461
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 24653661
[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
N-(2,6-dimethylphenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetamide
CID 27760086
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003516
N-(2,3-dimethylphenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9069845
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003529
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003591
methyl 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 43410731

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003620) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)CN1CCSC1=O.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is HJXAWHUDLTXOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-11-4-3-5-12(2)16(11)19-13(21)8-18-14(22)10-25-15(23)9-20-6-7-26-17(20)24/h3-5H,6-10H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 379.44 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).