[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C13H19N3O3S — CID 18091965

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OC(C)C(=O)NCCC)cs1
InChIInChI=1S/C13H19N3O3S/c1-4-6-14-11(17)9(3)19-12(18)10-8-20-13(16-10)15-7-5-2/h5,8-9H,2,4,6-7H2,1,3H3,(H,14,17)(H,15,16)
InChIKeyKGVGYPSIHBUZPX-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.81
Rot. Bonds8

About [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 18091965) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID18091965
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OC(C)C(=O)NCCC)cs1
InChIInChI=1S/C13H19N3O3S/c1-4-6-14-11(17)9(3)19-12(18)10-8-20-13(16-10)15-7-5-2/h5,8-9H,2,4,6-7H2,1,3H3,(H,14,17)(H,15,16)
InChIKeyKGVGYPSIHBUZPX-UHFFFAOYSA-N
XLogP1.81
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519382
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469050
[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
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 18092196
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 26006111
2-(4-propoxyphenoxy)ethyl 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 41377670
2-O-[(2R)-1-oxo-1-(propylamino)propan-2-yl] 6-O-[(2S)-1-oxo-1-(propylamino)propan-2-yl] pyridine-2,6-dicarboxylate
CID 8884022
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 40820526
[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 7469022
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(3-methylbutylamino)-1,3-thiazole-4-carboxylate
CID 8935296
[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519498

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 18091965) is [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OC(C)C(=O)NCCC)cs1.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is KGVGYPSIHBUZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-4-6-14-11(17)9(3)19-12(18)10-8-20-13(16-10)15-7-5-2/h5,8-9H,2,4,6-7H2,1,3H3,(H,14,17)(H,15,16).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 18091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).