methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

C12H7ClF3NO2S — CID 13073233

IUPACmethyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C12H7ClF3NO2S/c1-19-11(18)10-8(13)9(17-20-10)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3
InChIKeyZJFROJOGOIHCDJ-UHFFFAOYSA-N
MW321.71 g/mol
LogP4.27
Rot. Bonds2

About methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate

methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (PubChem CID 13073233) has the molecular formula C12H7ClF3NO2S and a molecular weight of 321.71 g/mol. Its IUPAC name is methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
PubChem CID13073233
Molecular FormulaC12H7ClF3NO2S
Molecular Weight321.71 g/mol
Exact Mass320.98
IUPAC Namemethyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C12H7ClF3NO2S/c1-19-11(18)10-8(13)9(17-20-10)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3
InChIKeyZJFROJOGOIHCDJ-UHFFFAOYSA-N
XLogP4.27
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.71
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-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 methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (CID 13073233) is methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is COC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1Cl.
What is the InChIKey of methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The InChIKey is ZJFROJOGOIHCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3NO2S/c1-19-11(18)10-8(13)9(17-20-10)6-3-2-4-7(5-6)12(14,15)16/h2-5H,1H3.
What are the key properties of methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate has a molecular weight of 321.71 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 13073233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).