(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

C14H9F3N4O3S — CID 146018262

IUPAC(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1O
InChIInChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
InChIKeyOVZPTQXGZKJHGH-XBXARRHUSA-N
MW370.31 g/mol
LogP2.82
Rot. Bonds4

About (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide

(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (PubChem CID 146018262) has the molecular formula C14H9F3N4O3S and a molecular weight of 370.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
PubChem CID146018262
Molecular FormulaC14H9F3N4O3S
Molecular Weight370.31 g/mol
Exact Mass370.03
IUPAC Name(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
SMILESCOc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1O
InChIInChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+
InChIKeyOVZPTQXGZKJHGH-XBXARRHUSA-N
XLogP2.82
TPSA108.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.31
LogP ≤ 52.82
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916753
(Z)-2-cyano-3-(2,5-dimethoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170918277
(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
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 696275
2-cyano-3-(2-methoxynaphthalen-1-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 3604448
(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)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
(E)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxyphenyl]prop-2-enamide
CID 11191381
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
(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
N-(2-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 3361468

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide (CID 146018262) is (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1O.
What is the InChIKey of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
The InChIKey is OVZPTQXGZKJHGH-XBXARRHUSA-N. The full InChI is InChI=1S/C14H9F3N4O3S/c1-24-10-5-7(2-3-9(10)22)4-8(6-18)11(23)19-13-21-20-12(25-13)14(15,16)17/h2-5,22H,1H3,(H,19,21,23)/b8-4+.
What are the key properties of (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide?
(E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide has a molecular weight of 370.31 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 146018262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).