[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C13H18N4O4S — CID 16519382

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OC(C)C(=O)NC(=O)NCC)cs1
InChIInChI=1S/C13H18N4O4S/c1-4-6-15-13-16-9(7-22-13)11(19)21-8(3)10(18)17-12(20)14-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H2,14,17,18,20)
InChIKeyAYSOPHQCTGVFAJ-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.13
Rot. Bonds7

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 16519382) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID16519382
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OC(C)C(=O)NC(=O)NCC)cs1
InChIInChI=1S/C13H18N4O4S/c1-4-6-15-13-16-9(7-22-13)11(19)21-8(3)10(18)17-12(20)14-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H2,14,17,18,20)
InChIKeyAYSOPHQCTGVFAJ-UHFFFAOYSA-N
XLogP1.13
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469050
[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 18091965
[2-(ethylamino)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 2642372
2-oxopropyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377677
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 26006111
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 40820526
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 46790287
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 2-(benzylamino)-1,3-thiazole-4-carboxylate
CID 8857596
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377670
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519498
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310531

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 16519382) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OC(C)C(=O)NC(=O)NCC)cs1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is AYSOPHQCTGVFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-4-6-15-13-16-9(7-22-13)11(19)21-8(3)10(18)17-12(20)14-5-2/h4,7-8H,1,5-6H2,2-3H3,(H,15,16)(H2,14,17,18,20).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 326.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 16519382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).