[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

C16H21N3O6S — CID 55508447

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H21N3O6S/c1-3-17-16(22)18-14(20)11(2)25-15(21)12-6-4-7-13(10-12)19-8-5-9-26(19,23)24/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyXBMDSYVXUCWHKV-UHFFFAOYSA-N
MW383.43 g/mol
LogP0.62
Rot. Bonds5

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (PubChem CID 55508447) has the molecular formula C16H21N3O6S and a molecular weight of 383.43 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
PubChem CID55508447
Molecular FormulaC16H21N3O6S
Molecular Weight383.43 g/mol
Exact Mass383.12
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1cccc(N2CCCS2(=O)=O)c1
InChIInChI=1S/C16H21N3O6S/c1-3-17-16(22)18-14(20)11(2)25-15(21)12-6-4-7-13(10-12)19-8-5-9-26(19,23)24/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,17,18,20,22)
InChIKeyXBMDSYVXUCWHKV-UHFFFAOYSA-N
XLogP0.62
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1-anilino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46696009
(1-amino-1-oxopropan-2-yl) 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695655
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695643
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55508626
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442423
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(dimethylamino)benzoate
CID 3919697
[1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55442446
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-ethyl-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 95286048
(2S,3S)-2-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]-3-methylpentanoic acid
CID 119194008
[2-(methylamino)-2-oxoethyl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 46695746

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate (CID 55508447) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1cccc(N2CCCS2(=O)=O)c1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
The InChIKey is XBMDSYVXUCWHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6S/c1-3-17-16(22)18-14(20)11(2)25-15(21)12-6-4-7-13(10-12)19-8-5-9-26(19,23)24/h4,6-7,10-11H,3,5,8-9H2,1-2H3,(H2,17,18,20,22).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate has a molecular weight of 383.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate is sourced from PubChem (CID 55508447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).