ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

C13H8Cl3F3N2O2S — CID 18672246

IUPACethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H8Cl3F3N2O2S/c1-2-23-11(22)9-10(13(17,18)19)21-12(24-9)20-8-6(15)3-5(14)4-7(8)16/h3-4H,2H2,1H3,(H,20,21)
InChIKeyPVIATDLNFVQUDV-UHFFFAOYSA-N
MW419.64 g/mol
LogP6.04
Rot. Bonds4

About ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate

ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (PubChem CID 18672246) has the molecular formula C13H8Cl3F3N2O2S and a molecular weight of 419.64 g/mol. Its IUPAC name is ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
PubChem CID18672246
Molecular FormulaC13H8Cl3F3N2O2S
Molecular Weight419.64 g/mol
Exact Mass417.93
IUPAC Nameethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C13H8Cl3F3N2O2S/c1-2-23-11(22)9-10(13(17,18)19)21-12(24-9)20-8-6(15)3-5(14)4-7(8)16/h3-4H,2H2,1H3,(H,20,21)
InChIKeyPVIATDLNFVQUDV-UHFFFAOYSA-N
XLogP6.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.64
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate (CID 18672246) is ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
The InChIKey is PVIATDLNFVQUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3F3N2O2S/c1-2-23-11(22)9-10(13(17,18)19)21-12(24-9)20-8-6(15)3-5(14)4-7(8)16/h3-4H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate?
ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate has a molecular weight of 419.64 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,4,6-trichloroanilino)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18672246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).