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

C21H23F3N2O6S — CID 118451793

IUPACethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate
SMILESCCOC(=O)CC(=O)N(OCc1csc(C(F)(F)F)n1)c1c(CC)cccc1C(=O)OCC
InChIInChI=1S/C21H23F3N2O6S/c1-4-13-8-7-9-15(19(29)31-6-3)18(13)26(16(27)10-17(28)30-5-2)32-11-14-12-33-20(25-14)21(22,23)24/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyAHZKRIXPNBGTBH-UHFFFAOYSA-N
MW488.48 g/mol
LogP4.32
Rot. Bonds10

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

ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate (PubChem CID 118451793) has the molecular formula C21H23F3N2O6S and a molecular weight of 488.48 g/mol. Its IUPAC name is ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate.

Molecular Properties

Compound Nameethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate
PubChem CID118451793
Molecular FormulaC21H23F3N2O6S
Molecular Weight488.48 g/mol
Exact Mass488.12
IUPAC Nameethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate
SMILESCCOC(=O)CC(=O)N(OCc1csc(C(F)(F)F)n1)c1c(CC)cccc1C(=O)OCC
InChIInChI=1S/C21H23F3N2O6S/c1-4-13-8-7-9-15(19(29)31-6-3)18(13)26(16(27)10-17(28)30-5-2)32-11-14-12-33-20(25-14)21(22,23)24/h7-9,12H,4-6,10-11H2,1-3H3
InChIKeyAHZKRIXPNBGTBH-UHFFFAOYSA-N
XLogP4.32
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 54.32
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]-3-ethylbenzoate?
The IUPAC name of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate (CID 118451793) is ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate.
What is the SMILES notation for ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate?
The canonical SMILES for ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate is CCOC(=O)CC(=O)N(OCc1csc(C(F)(F)F)n1)c1c(CC)cccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate?
The InChIKey is AHZKRIXPNBGTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O6S/c1-4-13-8-7-9-15(19(29)31-6-3)18(13)26(16(27)10-17(28)30-5-2)32-11-14-12-33-20(25-14)21(22,23)24/h7-9,12H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate?
ethyl 2-[(3-ethoxy-3-oxopropanoyl)-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methoxy]amino]-3-ethylbenzoate has a molecular weight of 488.48 g/mol, XLogP of 4.32, 10 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]-3-ethylbenzoate is sourced from PubChem (CID 118451793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).