ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate

C16H15F3N2O4S — CID 58609815

IUPACethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C(F)(F)F)sc1Cc1ccccc1OC
InChIInChI=1S/C16H15F3N2O4S/c1-3-25-13(22)12-11(8-9-6-4-5-7-10(9)24-2)26-15(20-12)21-14(23)16(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,21,23)
InChIKeyOEILOQUYSUHJGE-UHFFFAOYSA-N
MW388.37 g/mol
LogP3.42
Rot. Bonds6

About ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate

ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate (PubChem CID 58609815) has the molecular formula C16H15F3N2O4S and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate
PubChem CID58609815
Molecular FormulaC16H15F3N2O4S
Molecular Weight388.37 g/mol
Exact Mass388.07
IUPAC Nameethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)C(F)(F)F)sc1Cc1ccccc1OC
InChIInChI=1S/C16H15F3N2O4S/c1-3-25-13(22)12-11(8-9-6-4-5-7-10(9)24-2)26-15(20-12)21-14(23)16(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,21,23)
InChIKeyOEILOQUYSUHJGE-UHFFFAOYSA-N
XLogP3.42
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate (CID 58609815) is ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NC(=O)C(F)(F)F)sc1Cc1ccccc1OC.
What is the InChIKey of ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate?
The InChIKey is OEILOQUYSUHJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O4S/c1-3-25-13(22)12-11(8-9-6-4-5-7-10(9)24-2)26-15(20-12)21-14(23)16(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate?
ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate has a molecular weight of 388.37 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-methoxyphenyl)methyl]-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58609815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).