(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide

C15H10F4N4OS — CID 11451523

IUPAC(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2c(F)cccc2C(F)(F)F)s1
InChIInChI=1S/C15H10F4N4OS/c1-2-12-22-23-14(25-12)21-13(24)8(7-20)6-9-10(15(17,18)19)4-3-5-11(9)16/h3-6H,2H2,1H3,(H,21,23,24)/b8-6+
InChIKeyDSIJUYKQBQICER-SOFGYWHQSA-N
MW370.33 g/mol
LogP3.80
Rot. Bonds4

About (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide

(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 11451523) has the molecular formula C15H10F4N4OS and a molecular weight of 370.33 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID11451523
Molecular FormulaC15H10F4N4OS
Molecular Weight370.33 g/mol
Exact Mass370.05
IUPAC Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2c(F)cccc2C(F)(F)F)s1
InChIInChI=1S/C15H10F4N4OS/c1-2-12-22-23-14(25-12)21-13(24)8(7-20)6-9-10(15(17,18)19)4-3-5-11(9)16/h3-6H,2H2,1H3,(H,21,23,24)/b8-6+
InChIKeyDSIJUYKQBQICER-SOFGYWHQSA-N
XLogP3.80
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 11472104
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
(Z)-3-[3-(2-bromoethoxy)phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916460
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 11174419
(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 11313105
(Z)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 6621602
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
(Z)-2-cyano-3-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3604448
(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 170917046
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917443

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide (CID 11451523) is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C/c2c(F)cccc2C(F)(F)F)s1.
What is the InChIKey of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is DSIJUYKQBQICER-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H10F4N4OS/c1-2-12-22-23-14(25-12)21-13(24)8(7-20)6-9-10(15(17,18)19)4-3-5-11(9)16/h3-6H,2H2,1H3,(H,21,23,24)/b8-6+.
What are the key properties of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 370.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 11451523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).