methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate

C13H7F6IN2O2S — CID 164541362

IUPACmethyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(-c2cc(C(F)(F)F)ns2)c(I)c1N
InChIInChI=1S/C13H7F6IN2O2S/c1-24-11(23)4-2-5(12(14,15)16)8(9(20)10(4)21)6-3-7(22-25-6)13(17,18)19/h2-3H,21H2,1H3
InChIKeyCUBSSZCXTHYUKM-UHFFFAOYSA-N
MW496.17 g/mol
LogP4.82
Rot. Bonds2

About methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate

methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate (PubChem CID 164541362) has the molecular formula C13H7F6IN2O2S and a molecular weight of 496.17 g/mol. Its IUPAC name is methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate
PubChem CID164541362
Molecular FormulaC13H7F6IN2O2S
Molecular Weight496.17 g/mol
Exact Mass495.92
IUPAC Namemethyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate
SMILESCOC(=O)c1cc(C(F)(F)F)c(-c2cc(C(F)(F)F)ns2)c(I)c1N
InChIInChI=1S/C13H7F6IN2O2S/c1-24-11(23)4-2-5(12(14,15)16)8(9(20)10(4)21)6-3-7(22-25-6)13(17,18)19/h2-3H,21H2,1H3
InChIKeyCUBSSZCXTHYUKM-UHFFFAOYSA-N
XLogP4.82
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.17
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate 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 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate?
The IUPAC name of methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate (CID 164541362) is methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate.
What is the SMILES notation for methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate?
The canonical SMILES for methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate is COC(=O)c1cc(C(F)(F)F)c(-c2cc(C(F)(F)F)ns2)c(I)c1N.
What is the InChIKey of methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate?
The InChIKey is CUBSSZCXTHYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6IN2O2S/c1-24-11(23)4-2-5(12(14,15)16)8(9(20)10(4)21)6-3-7(22-25-6)13(17,18)19/h2-3H,21H2,1H3.
What are the key properties of methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate?
methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate has a molecular weight of 496.17 g/mol, XLogP of 4.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate is sourced from PubChem (CID 164541362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).