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

C12H8F3NO2S — CID 57362702

IUPACmethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-16-10(19-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3
InChIKeyJCDZHWIRUWOGTO-UHFFFAOYSA-N
MW287.26 g/mol
LogP3.62
Rot. Bonds2

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

methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 57362702) has the molecular formula C12H8F3NO2S and a molecular weight of 287.26 g/mol. Its IUPAC name is methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID57362702
Molecular FormulaC12H8F3NO2S
Molecular Weight287.26 g/mol
Exact Mass287.02
IUPAC Namemethyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-16-10(19-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3
InChIKeyJCDZHWIRUWOGTO-UHFFFAOYSA-N
XLogP3.62
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate (CID 57362702) is methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is JCDZHWIRUWOGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2S/c1-18-11(17)9-6-16-10(19-9)7-2-4-8(5-3-7)12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate?
methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 287.26 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 57362702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).