ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate

C10H9F3N2O4S — CID 176600210

IUPACethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)CNC(=O)C(F)(F)F)cs1
InChIInChI=1S/C10H9F3N2O4S/c1-2-19-8(17)7-15-5(4-20-7)6(16)3-14-9(18)10(11,12)13/h4H,2-3H2,1H3,(H,14,18)
InChIKeyXXPNVDPEWKCKMD-UHFFFAOYSA-N
MW310.25 g/mol
LogP1.18
Rot. Bonds5

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

ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate (PubChem CID 176600210) has the molecular formula C10H9F3N2O4S and a molecular weight of 310.25 g/mol. Its IUPAC name is ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate
PubChem CID176600210
Molecular FormulaC10H9F3N2O4S
Molecular Weight310.25 g/mol
Exact Mass310.02
IUPAC Nameethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate
SMILESCCOC(=O)c1nc(C(=O)CNC(=O)C(F)(F)F)cs1
InChIInChI=1S/C10H9F3N2O4S/c1-2-19-8(17)7-15-5(4-20-7)6(16)3-14-9(18)10(11,12)13/h4H,2-3H2,1H3,(H,14,18)
InChIKeyXXPNVDPEWKCKMD-UHFFFAOYSA-N
XLogP1.18
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate (CID 176600210) is ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate is CCOC(=O)c1nc(C(=O)CNC(=O)C(F)(F)F)cs1.
What is the InChIKey of ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate?
The InChIKey is XXPNVDPEWKCKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O4S/c1-2-19-8(17)7-15-5(4-20-7)6(16)3-14-9(18)10(11,12)13/h4H,2-3H2,1H3,(H,14,18).
What are the key properties of ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate?
ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate has a molecular weight of 310.25 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-1,3-thiazole-2-carboxylate is sourced from PubChem (CID 176600210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).