[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C16H22N2O5S — CID 18099184

IUPAC[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCC(C)NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-12(2)17-15(19)11-23-16(20)13-5-7-14(8-6-13)18-9-4-10-24(18,21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyZMFXXBLMCLHALG-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.30
Rot. Bonds6

About [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 18099184) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID18099184
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCC(C)NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1
InChIInChI=1S/C16H22N2O5S/c1-3-12(2)17-15(19)11-23-16(20)13-5-7-14(8-6-13)18-9-4-10-24(18,21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,19)
InChIKeyZMFXXBLMCLHALG-UHFFFAOYSA-N
XLogP1.30
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296484
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 24523242
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 18074325
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethoxybenzamide
CID 18169101
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949759
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2563385
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 7949758
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442423
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8552943
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099171
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099206

Frequently Asked Questions

What is the IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 18099184) is [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CCC(C)NC(=O)COC(=O)c1ccc(N2CCCS2(=O)=O)cc1.
What is the InChIKey of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is ZMFXXBLMCLHALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-3-12(2)17-15(19)11-23-16(20)13-5-7-14(8-6-13)18-9-4-10-24(18,21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,17,19).
What are the key properties of [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 354.43 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butan-2-ylamino)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 18099184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).