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

C12H8F3NO2S — CID 57075137

IUPAC[3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate
SMILESCc1cccc(OC(=O)c2cncs2)c1C(F)(F)F
InChIInChI=1S/C12H8F3NO2S/c1-7-3-2-4-8(10(7)12(13,14)15)18-11(17)9-5-16-6-19-9/h2-6H,1H3
InChIKeyMTGPNTSBTNLZAX-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.69
Rot. Bonds2

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

[3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate (PubChem CID 57075137) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate
PubChem CID57075137
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Name[3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate
SMILESCc1cccc(OC(=O)c2cncs2)c1C(F)(F)F
InChIInChI=1S/C12H8F3NO2S/c1-7-3-2-4-8(10(7)12(13,14)15)18-11(17)9-5-16-6-19-9/h2-6H,1H3
InChIKeyMTGPNTSBTNLZAX-UHFFFAOYSA-N
XLogP3.69
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate?
The IUPAC name of [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate (CID 57075137) is [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate.
What is the SMILES notation for [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate?
The canonical SMILES for [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate is Cc1cccc(OC(=O)c2cncs2)c1C(F)(F)F.
What is the InChIKey of [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate?
The InChIKey is MTGPNTSBTNLZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-7-3-2-4-8(10(7)12(13,14)15)18-11(17)9-5-16-6-19-9/h2-6H,1H3.
What are the key properties of [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate?
[3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate has a molecular weight of 287.26 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(trifluoromethyl)phenyl] 1,3-thiazole-5-carboxylate is sourced from PubChem (CID 57075137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).