(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

C11H9ClF3N3O2S — CID 103730693

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)NCC(O)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O2S/c12-9-6(18-3-4-21-10(18)17-9)1-2-8(20)16-5-7(19)11(13,14)15/h1-4,7,19H,5H2,(H,16,20)/b2-1+
InChIKeyXXUAURMJEWUEBL-OWOJBTEDSA-N
MW339.73 g/mol
LogP2.10
Rot. Bonds4

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 103730693) has the molecular formula C11H9ClF3N3O2S and a molecular weight of 339.73 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID103730693
Molecular FormulaC11H9ClF3N3O2S
Molecular Weight339.73 g/mol
Exact Mass339.01
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)NCC(O)C(F)(F)F
InChIInChI=1S/C11H9ClF3N3O2S/c12-9-6(18-3-4-21-10(18)17-9)1-2-8(20)16-5-7(19)11(13,14)15/h1-4,7,19H,5H2,(H,16,20)/b2-1+
InChIKeyXXUAURMJEWUEBL-OWOJBTEDSA-N
XLogP2.10
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.10
H-Bond Donors ≤ 52
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 (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide (CID 103730693) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is O=C(/C=C/c1c(Cl)nc2sccn12)NCC(O)C(F)(F)F.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is XXUAURMJEWUEBL-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9ClF3N3O2S/c12-9-6(18-3-4-21-10(18)17-9)1-2-8(20)16-5-7(19)11(13,14)15/h1-4,7,19H,5H2,(H,16,20)/b2-1+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 339.73 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 103730693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).