[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C13H16N2O5S — CID 46695746

IUPAC[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCNC(=O)COC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16N2O5S/c1-14-12(16)9-20-13(17)10-4-2-5-11(8-10)15-6-3-7-21(15,18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,16)
InChIKeyWUZHKMXACNEKOM-UHFFFAOYSA-N
MW312.35 g/mol
LogP0.13
Rot. Bonds4

About [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 46695746) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID46695746
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCNC(=O)COC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C13H16N2O5S/c1-14-12(16)9-20-13(17)10-4-2-5-11(8-10)15-6-3-7-21(15,18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,16)
InChIKeyWUZHKMXACNEKOM-UHFFFAOYSA-N
XLogP0.13
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methoxyethylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508802
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508863
[2-(methylamino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204522
(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695655
(2-bromophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508510
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[3-(methylamino)propyl]benzamide
CID 119433279
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099184
ethyl 4-[3-(1,1-dioxothiazinan-2-yl)benzoyl]piperazine-1-carboxylate
CID 7685998
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099179
N-(3-aminopropyl)-3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide;hydrochloride
CID 119408150
methyl 2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]benzoate
CID 18134729
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508447

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 46695746) is [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CNC(=O)COC(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is WUZHKMXACNEKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5S/c1-14-12(16)9-20-13(17)10-4-2-5-11(8-10)15-6-3-7-21(15,18)19/h2,4-5,8H,3,6-7,9H2,1H3,(H,14,16).
What are the key properties of [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 312.35 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 46695746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).