ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate

C17H22N2O3S — CID 71971529

IUPACethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)NC(=O)C2CC3C=CC2C3)nc1C
InChIInChI=1S/C17H22N2O3S/c1-4-22-17(21)14-9(2)19-16(23-14)10(3)18-15(20)13-8-11-5-6-12(13)7-11/h5-6,10-13H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyPLGJXUQTSYRKOW-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 71971529) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID71971529
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Nameethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(C(C)NC(=O)C2CC3C=CC2C3)nc1C
InChIInChI=1S/C17H22N2O3S/c1-4-22-17(21)14-9(2)19-16(23-14)10(3)18-15(20)13-8-11-5-6-12(13)7-11/h5-6,10-13H,4,7-8H2,1-3H3,(H,18,20)
InChIKeyPLGJXUQTSYRKOW-UHFFFAOYSA-N
XLogP3.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 71971529) is ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(C(C)NC(=O)C2CC3C=CC2C3)nc1C.
What is the InChIKey of ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is PLGJXUQTSYRKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-4-22-17(21)14-9(2)19-16(23-14)10(3)18-15(20)13-8-11-5-6-12(13)7-11/h5-6,10-13H,4,7-8H2,1-3H3,(H,18,20).
What are the key properties of ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 71971529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).