(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

C17H13ClF3N3O2S — CID 38274370

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C17H13ClF3N3O2S/c1-23(10-11-4-2-3-5-13(11)26-17(19,20)21)14(25)7-6-12-15(18)22-16-24(12)8-9-27-16/h2-9H,10H2,1H3/b7-6+
InChIKeyZSRCXDFZWNJBAV-VOTSOKGWSA-N
MW415.82 g/mol
LogP4.62
Rot. Bonds5

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 38274370) has the molecular formula C17H13ClF3N3O2S and a molecular weight of 415.82 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID38274370
Molecular FormulaC17H13ClF3N3O2S
Molecular Weight415.82 g/mol
Exact Mass415.04
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C17H13ClF3N3O2S/c1-23(10-11-4-2-3-5-13(11)26-17(19,20)21)14(25)7-6-12-15(18)22-16-24(12)8-9-27-16/h2-9H,10H2,1H3/b7-6+
InChIKeyZSRCXDFZWNJBAV-VOTSOKGWSA-N
XLogP4.62
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.82
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-hydroxy-2-methylpropyl)-N-methylprop-2-enamide
CID 79291152
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(2,4-dimethoxyphenyl)methyl]-N-methylprop-2-enamide
CID 51143622
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-phenylprop-2-enamide
CID 36676334
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 36784453
3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)prop-2-enamide
CID 77045816
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[2-(diethylamino)-2-oxoethyl]-N-methylprop-2-enamide
CID 39947749
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-cyclopropyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 37484172
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2,2,2-trifluoroethoxy)prop-2-enamide
CID 81340429
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 38273268
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(furan-2-ylmethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 32993456
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 38274370) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is ZSRCXDFZWNJBAV-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H13ClF3N3O2S/c1-23(10-11-4-2-3-5-13(11)26-17(19,20)21)14(25)7-6-12-15(18)22-16-24(12)8-9-27-16/h2-9H,10H2,1H3/b7-6+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 415.82 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 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-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 38274370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).