ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

C16H15F3N2O2S — CID 155136198

IUPACethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1C1=CN=C(CC)CC2=C1C2
InChIInChI=1S/C16H15F3N2O2S/c1-3-9-5-8-6-10(8)11(7-20-9)13-12(14(22)23-4-2)21-15(24-13)16(17,18)19/h7H,3-6H2,1-2H3
InChIKeyGHMSGJTUKLVBCW-UHFFFAOYSA-N
MW356.37 g/mol
LogP4.63
Rot. Bonds4

About ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate

ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (PubChem CID 155136198) has the molecular formula C16H15F3N2O2S and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
PubChem CID155136198
Molecular FormulaC16H15F3N2O2S
Molecular Weight356.37 g/mol
Exact Mass356.08
IUPAC Nameethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(C(F)(F)F)sc1C1=CN=C(CC)CC2=C1C2
InChIInChI=1S/C16H15F3N2O2S/c1-3-9-5-8-6-10(8)11(7-20-9)13-12(14(22)23-4-2)21-15(24-13)16(17,18)19/h7H,3-6H2,1-2H3
InChIKeyGHMSGJTUKLVBCW-UHFFFAOYSA-N
XLogP4.63
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

US11390631, Example 453
CID 126482693
5-[2-(Methoxymethyl)cyclobuten-1-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxylic acid
CID 135324808
methyl 5-butyl-2-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]-1,3-thiazole-4-carboxylate
CID 89038660
Ethyl 2-methyl-5-pentyl-1,3-thiazole-4-carboxylate
CID 175370344

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate (CID 155136198) is ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(C(F)(F)F)sc1C1=CN=C(CC)CC2=C1C2.
What is the InChIKey of ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
The InChIKey is GHMSGJTUKLVBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O2S/c1-3-9-5-8-6-10(8)11(7-20-9)13-12(14(22)23-4-2)21-15(24-13)16(17,18)19/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate?
ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5-ethyl-4-azabicyclo[5.1.0]octa-1(7),2,4-trien-2-yl)-2-(trifluoromethyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155136198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).