[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C16H19N3O5S — CID 55508863

IUPAC[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H19N3O5S/c1-18(8-3-7-17)15(20)12-24-16(21)13-5-2-6-14(11-13)19-9-4-10-25(19,22)23/h2,5-6,11H,3-4,8-10,12H2,1H3
InChIKeyNJQXXEKULLNZLS-UHFFFAOYSA-N
MW365.41 g/mol
LogP0.76
Rot. Bonds6

About [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 55508863) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID55508863
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCN(CCC#N)C(=O)COC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H19N3O5S/c1-18(8-3-7-17)15(20)12-24-16(21)13-5-2-6-14(11-13)19-9-4-10-25(19,22)23/h2,5-6,11H,3-4,8-10,12H2,1H3
InChIKeyNJQXXEKULLNZLS-UHFFFAOYSA-N
XLogP0.76
TPSA107.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746
[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-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829674
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-[(3-methylphenyl)methoxy]benzoate
CID 33051733
(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695655
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 8018342
(2-bromophenyl)methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508510
[2-(3-methoxyphenyl)-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099179
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7861849
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727378
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 18099171
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 55306268

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 55508863) is [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CN(CCC#N)C(=O)COC(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is NJQXXEKULLNZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-18(8-3-7-17)15(20)12-24-16(21)13-5-2-6-14(11-13)19-9-4-10-25(19,22)23/h2,5-6,11H,3-4,8-10,12H2,1H3.
What are the key properties of [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 365.41 g/mol, XLogP of 0.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 55508863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).