(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C14H12N4O3S — CID 11313105

IUPAC(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2cc(O)ccc2O)s1
InChIInChI=1S/C14H12N4O3S/c1-2-12-17-18-14(22-12)16-13(21)9(7-15)5-8-6-10(19)3-4-11(8)20/h3-6,19-20H,2H2,1H3,(H,16,18,21)/b9-5+
InChIKeyNMSBVAYHKTYQDF-WEVVVXLNSA-N
MW316.34 g/mol
LogP2.06
Rot. Bonds4

About (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 11313105) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID11313105
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2cc(O)ccc2O)s1
InChIInChI=1S/C14H12N4O3S/c1-2-12-17-18-14(22-12)16-13(21)9(7-15)5-8-6-10(19)3-4-11(8)20/h3-6,19-20H,2H2,1H3,(H,16,18,21)/b9-5+
InChIKeyNMSBVAYHKTYQDF-WEVVVXLNSA-N
XLogP2.06
TPSA119.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 11472104
(E)-2-cyano-3-(3,4-dimethylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 11174419
(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917127
(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-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 11451523
(Z)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916873
2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(1-naphthalen-2-ylpyrrol-2-yl)prop-2-enamide
CID 171333062
(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-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 170917046

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 11313105) is (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C/c2cc(O)ccc2O)s1.
What is the InChIKey of (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is NMSBVAYHKTYQDF-WEVVVXLNSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-2-12-17-18-14(22-12)16-13(21)9(7-15)5-8-6-10(19)3-4-11(8)20/h3-6,19-20H,2H2,1H3,(H,16,18,21)/b9-5+.
What are the key properties of (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 316.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 11313105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).