ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C14H18F3N3O5S — CID 138459318

IUPACethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O5S/c1-5-24-10(22)8-9(14(15,16)17)20-11(26-8)19-7(21)6-18-12(23)25-13(2,3)4/h5-6H2,1-4H3,(H,18,23)(H,19,20,21)
InChIKeyGOUMDKASAWUBHM-UHFFFAOYSA-N
MW397.38 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 138459318) has the molecular formula C14H18F3N3O5S and a molecular weight of 397.38 g/mol. Its IUPAC name is ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID138459318
Molecular FormulaC14H18F3N3O5S
Molecular Weight397.38 g/mol
Exact Mass397.09
IUPAC Nameethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F
InChIInChI=1S/C14H18F3N3O5S/c1-5-24-10(22)8-9(14(15,16)17)20-11(26-8)19-7(21)6-18-12(23)25-13(2,3)4/h5-6H2,1-4H3,(H,18,23)(H,19,20,21)
InChIKeyGOUMDKASAWUBHM-UHFFFAOYSA-N
XLogP2.80
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 138459318) is ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)CNC(=O)OC(C)(C)C)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is GOUMDKASAWUBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O5S/c1-5-24-10(22)8-9(14(15,16)17)20-11(26-8)19-7(21)6-18-12(23)25-13(2,3)4/h5-6H2,1-4H3,(H,18,23)(H,19,20,21).
What are the key properties of ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 397.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 138459318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).