(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C15H11F3N4O3S — CID 170918277

IUPAC(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C(/C#N)C(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C15H11F3N4O3S/c1-24-10-3-4-11(25-2)8(6-10)5-9(7-19)12(23)20-14-22-21-13(26-14)15(16,17)18/h3-6H,1-2H3,(H,20,22,23)/b9-5-
InChIKeyPRPWOAKNPYIBMQ-UITAMQMPSA-N
MW384.34 g/mol
LogP3.12
Rot. Bonds5

About (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 170918277) has the molecular formula C15H11F3N4O3S and a molecular weight of 384.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID170918277
Molecular FormulaC15H11F3N4O3S
Molecular Weight384.34 g/mol
Exact Mass384.05
IUPAC Name(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(OC)c(/C=C(/C#N)C(=O)Nc2nnc(C(F)(F)F)s2)c1
InChIInChI=1S/C15H11F3N4O3S/c1-24-10-3-4-11(25-2)8(6-10)5-9(7-19)12(23)20-14-22-21-13(26-14)15(16,17)18/h3-6H,1-2H3,(H,20,22,23)/b9-5-
InChIKeyPRPWOAKNPYIBMQ-UITAMQMPSA-N
XLogP3.12
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 146018262
2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3604448
(Z)-3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]-3-methoxyphenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170912276
(E)-2-cyano-N-(2,6-dichlorophenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 124624512
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
2-cyano-3-(2,5-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 3677507
(E)-2-cyano-3-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-propylprop-2-enamide
CID 19183544
(E)-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyanoprop-2-enamide
CID 11421901
(Z)-3-[3-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyano-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170911797
2-cyano-3-[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171331332
3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 170918277) is (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1ccc(OC)c(/C=C(/C#N)C(=O)Nc2nnc(C(F)(F)F)s2)c1.
What is the InChIKey of (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is PRPWOAKNPYIBMQ-UITAMQMPSA-N. The full InChI is InChI=1S/C15H11F3N4O3S/c1-24-10-3-4-11(25-2)8(6-10)5-9(7-19)12(23)20-14-22-21-13(26-14)15(16,17)18/h3-6H,1-2H3,(H,20,22,23)/b9-5-.
What are the key properties of (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 384.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 170918277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).