methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C6H4F3NO2S — CID 99978957

IUPACmethyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C6H4F3NO2S/c1-12-5(11)3-4(6(7,8)9)10-2-13-3/h2H,1H3
InChIKeyOGPSQIBKDCMETF-UHFFFAOYSA-N
MW211.16 g/mol
LogP1.95
Rot. Bonds1

About methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 99978957) has the molecular formula C6H4F3NO2S and a molecular weight of 211.16 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID99978957
Molecular FormulaC6H4F3NO2S
Molecular Weight211.16 g/mol
Exact Mass210.99
IUPAC Namemethyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1scnc1C(F)(F)F
InChIInChI=1S/C6H4F3NO2S/c1-12-5(11)3-4(6(7,8)9)10-2-13-3/h2H,1H3
InChIKeyOGPSQIBKDCMETF-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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Related Compounds

4-(trifluoromethyl)-1,3-thiazole-5-carbonyl chloride
CID 135150553
N,N-dimethyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84561087
benzyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 170548737
N-(4-ethoxyphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84554403
N-hexyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84558309
ethyl 4,5-dimethyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]thiophene-3-carboxylate
CID 84561349
dimethyl 4-(trifluoromethyl)-1,3-thiazole-2,5-dicarboxylate
CID 131859626
N-(4-propan-2-ylphenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84554602
N-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
CID 84555350
4-methoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 117214962
azepan-1-yl-[4-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 84556923
propan-2-yl 3-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]benzoate
CID 84555332

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 99978957) is methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is COC(=O)c1scnc1C(F)(F)F.
What is the InChIKey of methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is OGPSQIBKDCMETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2S/c1-12-5(11)3-4(6(7,8)9)10-2-13-3/h2H,1H3.
What are the key properties of methyl 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
methyl 4-(trifluoromethyl)-1,3-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 4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 99978957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).