ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

C9H10F3NO4S — CID 175774897

IUPACethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1scnc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9NO2S.C2HF3O2/c1-3-10-7(9)6-5(2)8-4-11-6;3-2(4,5)1(6)7/h4H,3H2,1-2H3;(H,6,7)
InChIKeyIKEHPNLCKAQMQG-UHFFFAOYSA-N
MW285.24 g/mol
LogP2.26
Rot. Bonds2

About ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 175774897) has the molecular formula C9H10F3NO4S and a molecular weight of 285.24 g/mol. Its IUPAC name is ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID175774897
Molecular FormulaC9H10F3NO4S
Molecular Weight285.24 g/mol
Exact Mass285.03
IUPAC Nameethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1scnc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C7H9NO2S.C2HF3O2/c1-3-10-7(9)6-5(2)8-4-11-6;3-2(4,5)1(6)7/h4H,3H2,1-2H3;(H,6,7)
InChIKeyIKEHPNLCKAQMQG-UHFFFAOYSA-N
XLogP2.26
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid (CID 175774897) is ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1scnc1C.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is IKEHPNLCKAQMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.C2HF3O2/c1-3-10-7(9)6-5(2)8-4-11-6;3-2(4,5)1(6)7/h4H,3H2,1-2H3;(H,6,7).
What are the key properties of ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 285.24 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1,3-thiazole-5-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175774897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).