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

C15H14N4O2S — CID 170917127

IUPAC(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(O)cc2)s1
InChIInChI=1S/C15H14N4O2S/c1-2-3-13-18-19-15(22-13)17-14(21)11(9-16)8-10-4-6-12(20)7-5-10/h4-8,20H,2-3H2,1H3,(H,17,19,21)/b11-8-
InChIKeyOLVKQXDMVGAHPW-FLIBITNWSA-N
MW314.37 g/mol
LogP2.74
Rot. Bonds5

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

(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170917127) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID170917127
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Name(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(O)cc2)s1
InChIInChI=1S/C15H14N4O2S/c1-2-3-13-18-19-15(22-13)17-14(21)11(9-16)8-10-4-6-12(20)7-5-10/h4-8,20H,2-3H2,1H3,(H,17,19,21)/b11-8-
InChIKeyOLVKQXDMVGAHPW-FLIBITNWSA-N
XLogP2.74
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.74
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)-2-cyano-3-phenyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916518
(Z)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917443
(Z)-2-cyano-3-[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916819
(Z)-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-2-ylprop-2-enamide
CID 170917046
(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
(E)-2-cyano-3-(2,5-dihydroxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 11313105
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170918006
(Z)-2-cyano-3-[4-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170910557
3-[3-[2-(4-bromophenoxy)ethoxy]phenyl]-2-cyano-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331260
2-cyano-3-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331444

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170917127) is (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCc1nnc(NC(=O)/C(C#N)=C\c2ccc(O)cc2)s1.
What is the InChIKey of (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is OLVKQXDMVGAHPW-FLIBITNWSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-2-3-13-18-19-15(22-13)17-14(21)11(9-16)8-10-4-6-12(20)7-5-10/h4-8,20H,2-3H2,1H3,(H,17,19,21)/b11-8-.
What are the key properties of (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 314.37 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170917127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).