ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate

C14H18N2O5S — CID 112505824

IUPACethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C14H18N2O5S/c1-3-21-14(18)13(17)15-11-6-5-10(2)12(9-11)16-7-4-8-22(16,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyNVGSMUGLSAZHKZ-UHFFFAOYSA-N
MW326.37 g/mol
LogP1.04
Rot. Bonds3

About ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate

ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate (PubChem CID 112505824) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate
PubChem CID112505824
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Nameethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(C)c(N2CCCS2(=O)=O)c1
InChIInChI=1S/C14H18N2O5S/c1-3-21-14(18)13(17)15-11-6-5-10(2)12(9-11)16-7-4-8-22(16,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17)
InChIKeyNVGSMUGLSAZHKZ-UHFFFAOYSA-N
XLogP1.04
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]pentanamide
CID 120563198
2-(cyclopropylmethylamino)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]acetamide
CID 119798756
2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-methylpentanamide
CID 119798780
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]thiophene-2-carboxamide
CID 71683874
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120635208
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-(oxan-2-yl)acetamide
CID 110623141
4-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]carbamoylamino]-4-methylpentanoic acid
CID 122085450
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
4-chloro-N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]benzamide
CID 112505577
1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-(oxan-4-yl)urea
CID 110623135
N-[3-(1,1-dioxothiazinan-2-yl)-4-methylphenyl]-3-methylbenzamide
CID 112505554
(6S)-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 97070923

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate (CID 112505824) is ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(C)c(N2CCCS2(=O)=O)c1.
What is the InChIKey of ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate?
The InChIKey is NVGSMUGLSAZHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-3-21-14(18)13(17)15-11-6-5-10(2)12(9-11)16-7-4-8-22(16,19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,15,17).
What are the key properties of ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate?
ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate has a molecular weight of 326.37 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylanilino]-2-oxoacetate is sourced from PubChem (CID 112505824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).