[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

C13H13N3O3S — CID 9110179

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc[nH]2)cs1
InChIInChI=1S/C13H13N3O3S/c1-2-5-15-13-16-10(8-20-13)12(18)19-7-11(17)9-4-3-6-14-9/h2-4,6,8,14H,1,5,7H2,(H,15,16)
InChIKeyUUJYCQUFMGCUKZ-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.11
Rot. Bonds7

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (PubChem CID 9110179) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
PubChem CID9110179
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
SMILESC=CCNc1nc(C(=O)OCC(=O)c2ccc[nH]2)cs1
InChIInChI=1S/C13H13N3O3S/c1-2-5-15-13-16-10(8-20-13)12(18)19-7-11(17)9-4-3-6-14-9/h2-4,6,8,14H,1,5,7H2,(H,15,16)
InChIKeyUUJYCQUFMGCUKZ-UHFFFAOYSA-N
XLogP2.11
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate (CID 9110179) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is C=CCNc1nc(C(=O)OCC(=O)c2ccc[nH]2)cs1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
The InChIKey is UUJYCQUFMGCUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-2-5-15-13-16-10(8-20-13)12(18)19-7-11(17)9-4-3-6-14-9/h2-4,6,8,14H,1,5,7H2,(H,15,16).
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate has a molecular weight of 291.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 9110179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).