methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate

C15H11F3N2O3S — CID 4657335

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate
SMILESCOC(=O)C(O)(c1c(-c2ccccc2)nc2sccn12)C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c1-23-12(21)14(22,15(16,17)18)11-10(9-5-3-2-4-6-9)19-13-20(11)7-8-24-13/h2-8,22H,1H3
InChIKeyQHLCVZURXVHGJR-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.99
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate (PubChem CID 4657335) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate
PubChem CID4657335
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate
SMILESCOC(=O)C(O)(c1c(-c2ccccc2)nc2sccn12)C(F)(F)F
InChIInChI=1S/C15H11F3N2O3S/c1-23-12(21)14(22,15(16,17)18)11-10(9-5-3-2-4-6-9)19-13-20(11)7-8-24-13/h2-8,22H,1H3
InChIKeyQHLCVZURXVHGJR-UHFFFAOYSA-N
XLogP2.99
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate (CID 4657335) is methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate is COC(=O)C(O)(c1c(-c2ccccc2)nc2sccn12)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate?
The InChIKey is QHLCVZURXVHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-23-12(21)14(22,15(16,17)18)11-10(9-5-3-2-4-6-9)19-13-20(11)7-8-24-13/h2-8,22H,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate has a molecular weight of 356.33 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)propanoate is sourced from PubChem (CID 4657335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).