3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C12H12F3N3O2S — CID 77073232

IUPAC3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)c1nc2sccn2c1C=CC(=O)O
InChIInChI=1S/C12H12F3N3O2S/c1-17(5-4-12(13,14)15)10-8(2-3-9(19)20)18-6-7-21-11(18)16-10/h2-3,6-7H,4-5H2,1H3,(H,19,20)
InChIKeyVQXQJPLHYJPJAF-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.88
Rot. Bonds5

About 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 77073232) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID77073232
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCN(CCC(F)(F)F)c1nc2sccn2c1C=CC(=O)O
InChIInChI=1S/C12H12F3N3O2S/c1-17(5-4-12(13,14)15)10-8(2-3-9(19)20)18-6-7-21-11(18)16-10/h2-3,6-7H,4-5H2,1H3,(H,19,20)
InChIKeyVQXQJPLHYJPJAF-UHFFFAOYSA-N
XLogP2.88
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 77073232) is 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CN(CCC(F)(F)F)c1nc2sccn2c1C=CC(=O)O.
What is the InChIKey of 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is VQXQJPLHYJPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-17(5-4-12(13,14)15)10-8(2-3-9(19)20)18-6-7-21-11(18)16-10/h2-3,6-7H,4-5H2,1H3,(H,19,20).
What are the key properties of 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 319.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[methyl(3,3,3-trifluoropropyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 77073232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).