methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate

C6H4F3NO2S — CID 166088459

IUPACmethyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)ns1
InChIInChI=1S/C6H4F3NO2S/c1-12-5(11)3-2-4(10-13-3)6(7,8)9/h2H,1H3
InChIKeyTZABMPMGQIPMIP-UHFFFAOYSA-N
MW211.16 g/mol
LogP1.95
Rot. Bonds1

About methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate

methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate (PubChem CID 166088459) has the molecular formula C6H4F3NO2S and a molecular weight of 211.16 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate
PubChem CID166088459
Molecular FormulaC6H4F3NO2S
Molecular Weight211.16 g/mol
Exact Mass210.99
IUPAC Namemethyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)ns1
InChIInChI=1S/C6H4F3NO2S/c1-12-5(11)3-2-4(10-13-3)6(7,8)9/h2H,1H3
InChIKeyTZABMPMGQIPMIP-UHFFFAOYSA-N
XLogP1.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate (CID 166088459) is methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate is COC(=O)c1cc(C(F)(F)F)ns1.
What is the InChIKey of methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate?
The InChIKey is TZABMPMGQIPMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2S/c1-12-5(11)3-2-4(10-13-3)6(7,8)9/h2H,1H3.
What are the key properties of methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate?
methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate has a molecular weight of 211.16 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 166088459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).