ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C20H23F3N2O6S — CID 84564022

IUPACethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)nc1C(F)(F)F
InChIInChI=1S/C20H23F3N2O6S/c1-5-28-12-9-11(10-13(29-6-2)14(12)30-7-3)17(26)25-19-24-16(20(21,22)23)15(32-19)18(27)31-8-4/h9-10H,5-8H2,1-4H3,(H,24,25,26)
InChIKeyIVTLMAPQDYSYKJ-UHFFFAOYSA-N
MW476.47 g/mol
LogP4.79
Rot. Bonds10

About ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 84564022) has the molecular formula C20H23F3N2O6S and a molecular weight of 476.47 g/mol. Its IUPAC name is ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID84564022
Molecular FormulaC20H23F3N2O6S
Molecular Weight476.47 g/mol
Exact Mass476.12
IUPAC Nameethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)nc1C(F)(F)F
InChIInChI=1S/C20H23F3N2O6S/c1-5-28-12-9-11(10-13(29-6-2)14(12)30-7-3)17(26)25-19-24-16(20(21,22)23)15(32-19)18(27)31-8-4/h9-10H,5-8H2,1-4H3,(H,24,25,26)
InChIKeyIVTLMAPQDYSYKJ-UHFFFAOYSA-N
XLogP4.79
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 84564022) is ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2cc(OCC)c(OCC)c(OCC)c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is IVTLMAPQDYSYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O6S/c1-5-28-12-9-11(10-13(29-6-2)14(12)30-7-3)17(26)25-19-24-16(20(21,22)23)15(32-19)18(27)31-8-4/h9-10H,5-8H2,1-4H3,(H,24,25,26).
What are the key properties of ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3,4,5-triethoxybenzoyl)amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 84564022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).