ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate

C19H19F3N2O6S — CID 142798922

IUPACethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate
SMILESCCOC(=O)CC(=O)N(OCc1csc(C(F)(F)F)n1)c1ccccc1C(=O)OCC
InChIInChI=1S/C19H19F3N2O6S/c1-3-28-16(26)9-15(25)24(14-8-6-5-7-13(14)17(27)29-4-2)30-10-12-11-31-18(23-12)19(20,21)22/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyQMSDWNWOGAVUSN-UHFFFAOYSA-N
MW460.43 g/mol
LogP3.76
Rot. Bonds9

About ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate

ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate (PubChem CID 142798922) has the molecular formula C19H19F3N2O6S and a molecular weight of 460.43 g/mol. Its IUPAC name is ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate
PubChem CID142798922
Molecular FormulaC19H19F3N2O6S
Molecular Weight460.43 g/mol
Exact Mass460.09
IUPAC Nameethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate
SMILESCCOC(=O)CC(=O)N(OCc1csc(C(F)(F)F)n1)c1ccccc1C(=O)OCC
InChIInChI=1S/C19H19F3N2O6S/c1-3-28-16(26)9-15(25)24(14-8-6-5-7-13(14)17(27)29-4-2)30-10-12-11-31-18(23-12)19(20,21)22/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyQMSDWNWOGAVUSN-UHFFFAOYSA-N
XLogP3.76
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate?
The IUPAC name of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate (CID 142798922) is ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate.
What is the SMILES notation for ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate?
The canonical SMILES for ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate is CCOC(=O)CC(=O)N(OCc1csc(C(F)(F)F)n1)c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate?
The InChIKey is QMSDWNWOGAVUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O6S/c1-3-28-16(26)9-15(25)24(14-8-6-5-7-13(14)17(27)29-4-2)30-10-12-11-31-18(23-12)19(20,21)22/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate?
ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate has a molecular weight of 460.43 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]benzoate is sourced from PubChem (CID 142798922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).