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

C12H9F3N2O2S — CID 13073199

IUPACmethyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C12H9F3N2O2S/c1-19-11(18)10-8(16)9(17-20-10)6-3-2-4-7(5-6)12(13,14)15/h2-5H,16H2,1H3
InChIKeyNUBIGKPQVCRUKD-UHFFFAOYSA-N
MW302.28 g/mol
LogP3.20
Rot. Bonds2

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

methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (PubChem CID 13073199) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
PubChem CID13073199
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Namemethyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate
SMILESCOC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1N
InChIInChI=1S/C12H9F3N2O2S/c1-19-11(18)10-8(16)9(17-20-10)6-3-2-4-7(5-6)12(13,14)15/h2-5H,16H2,1H3
InChIKeyNUBIGKPQVCRUKD-UHFFFAOYSA-N
XLogP3.20
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate (CID 13073199) is methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is COC(=O)c1snc(-c2cccc(C(F)(F)F)c2)c1N.
What is the InChIKey of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
The InChIKey is NUBIGKPQVCRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c1-19-11(18)10-8(16)9(17-20-10)6-3-2-4-7(5-6)12(13,14)15/h2-5H,16H2,1H3.
What are the key properties of methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate?
methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[3-(trifluoromethyl)phenyl]-1,2-thiazole-5-carboxylate is sourced from PubChem (CID 13073199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).