[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

C15H18N2O4S — CID 9003458

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2CCSC2=O)c(C)c1
InChIInChI=1S/C15H18N2O4S/c1-10-3-4-12(11(2)7-10)16-13(18)9-21-14(19)8-17-5-6-22-15(17)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,18)
InChIKeyJQHCKOVXTBPCQH-UHFFFAOYSA-N
MW322.39 g/mol
LogP1.95
Rot. Bonds5

About [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (PubChem CID 9003458) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
PubChem CID9003458
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
SMILESCc1ccc(NC(=O)COC(=O)CN2CCSC2=O)c(C)c1
InChIInChI=1S/C15H18N2O4S/c1-10-3-4-12(11(2)7-10)16-13(18)9-21-14(19)8-17-5-6-22-15(17)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,18)
InChIKeyJQHCKOVXTBPCQH-UHFFFAOYSA-N
XLogP1.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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-acetylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632168
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7631888
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003516
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776162
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003620
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 24653661
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003591
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003529
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7632016
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 9003621

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate (CID 9003458) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is Cc1ccc(NC(=O)COC(=O)CN2CCSC2=O)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
The InChIKey is JQHCKOVXTBPCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-10-3-4-12(11(2)7-10)16-13(18)9-21-14(19)8-17-5-6-22-15(17)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,16,18).
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate has a molecular weight of 322.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate is sourced from PubChem (CID 9003458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).