methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate

C12H10F3NO3S — CID 140861907

IUPACmethyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C2=NC(O)CS2)c1
InChIInChI=1S/C12H10F3NO3S/c1-19-11(18)6-2-3-8(12(13,14)15)7(4-6)10-16-9(17)5-20-10/h2-4,9,17H,5H2,1H3
InChIKeyWWSJYCVSGKFKIB-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.30
Rot. Bonds2

About methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate

methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate (PubChem CID 140861907) has the molecular formula C12H10F3NO3S and a molecular weight of 305.28 g/mol. Its IUPAC name is methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
PubChem CID140861907
Molecular FormulaC12H10F3NO3S
Molecular Weight305.28 g/mol
Exact Mass305.03
IUPAC Namemethyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(C2=NC(O)CS2)c1
InChIInChI=1S/C12H10F3NO3S/c1-19-11(18)6-2-3-8(12(13,14)15)7(4-6)10-16-9(17)5-20-10/h2-4,9,17H,5H2,1H3
InChIKeyWWSJYCVSGKFKIB-UHFFFAOYSA-N
XLogP2.30
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate (CID 140861907) is methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)c(C2=NC(O)CS2)c1.
What is the InChIKey of methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
The InChIKey is WWSJYCVSGKFKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO3S/c1-19-11(18)6-2-3-8(12(13,14)15)7(4-6)10-16-9(17)5-20-10/h2-4,9,17H,5H2,1H3.
What are the key properties of methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate?
methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate has a molecular weight of 305.28 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxy-4,5-dihydro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 140861907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).