methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate

C11H7F3N2O2S — CID 80571341

IUPACmethyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc(F)c(F)cc2F)s1
InChIInChI=1S/C11H7F3N2O2S/c1-18-10(17)9-4-15-11(19-9)16-8-3-6(13)5(12)2-7(8)14/h2-4H,1H3,(H,15,16)
InChIKeyJLHCMXVGQVUZEC-UHFFFAOYSA-N
MW288.25 g/mol
LogP3.09
Rot. Bonds3

About methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate

methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate (PubChem CID 80571341) has the molecular formula C11H7F3N2O2S and a molecular weight of 288.25 g/mol. Its IUPAC name is methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
PubChem CID80571341
Molecular FormulaC11H7F3N2O2S
Molecular Weight288.25 g/mol
Exact Mass288.02
IUPAC Namemethyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(Nc2cc(F)c(F)cc2F)s1
InChIInChI=1S/C11H7F3N2O2S/c1-18-10(17)9-4-15-11(19-9)16-8-3-6(13)5(12)2-7(8)14/h2-4H,1H3,(H,15,16)
InChIKeyJLHCMXVGQVUZEC-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate (CID 80571341) is methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(Nc2cc(F)c(F)cc2F)s1.
What is the InChIKey of methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate?
The InChIKey is JLHCMXVGQVUZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O2S/c1-18-10(17)9-4-15-11(19-9)16-8-3-6(13)5(12)2-7(8)14/h2-4H,1H3,(H,15,16).
What are the key properties of methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate?
methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate has a molecular weight of 288.25 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,5-trifluoroanilino)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80571341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).