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

C14H12N4O2S — CID 11472104

IUPAC(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2cccc(O)c2)s1
InChIInChI=1S/C14H12N4O2S/c1-2-12-17-18-14(21-12)16-13(20)10(8-15)6-9-4-3-5-11(19)7-9/h3-7,19H,2H2,1H3,(H,16,18,20)/b10-6+
InChIKeyIDLKEPAYTHYYAU-UXBLZVDNSA-N
MW300.34 g/mol
LogP2.35
Rot. Bonds4

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

(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide (PubChem CID 11472104) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
PubChem CID11472104
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C(C#N)=C/c2cccc(O)c2)s1
InChIInChI=1S/C14H12N4O2S/c1-2-12-17-18-14(21-12)16-13(20)10(8-15)6-9-4-3-5-11(19)7-9/h3-7,19H,2H2,1H3,(H,16,18,20)/b10-6+
InChIKeyIDLKEPAYTHYYAU-UXBLZVDNSA-N
XLogP2.35
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(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-[3-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916020
(Z)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917127
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444
2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331170
3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331260
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-[2-fluoro-6-(trifluoromethyl)phenyl]prop-2-enamide
CID 11451523
2-cyano-3-[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-ethoxyphenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331474

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide (CID 11472104) is (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide is CCc1nnc(NC(=O)/C(C#N)=C/c2cccc(O)c2)s1.
What is the InChIKey of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
The InChIKey is IDLKEPAYTHYYAU-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-2-12-17-18-14(21-12)16-13(20)10(8-15)6-9-4-3-5-11(19)7-9/h3-7,19H,2H2,1H3,(H,16,18,20)/b10-6+.
What are the key properties of (E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxyphenyl)prop-2-enamide has a molecular weight of 300.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 11472104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).