2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide

C16H16N4O2S2 — CID 171331852

IUPAC2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCC(C)CSc1nsc(NC(=O)C(C#N)=Cc2ccc(O)cc2)n1
InChIInChI=1S/C16H16N4O2S2/c1-10(2)9-23-16-19-15(24-20-16)18-14(22)12(8-17)7-11-3-5-13(21)6-4-11/h3-7,10,21H,9H2,1-2H3,(H,18,19,20,22)
InChIKeyMCDAXRSBTOWDEO-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.54
Rot. Bonds6

About 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide

2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (PubChem CID 171331852) has the molecular formula C16H16N4O2S2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
PubChem CID171331852
Molecular FormulaC16H16N4O2S2
Molecular Weight360.46 g/mol
Exact Mass360.07
IUPAC Name2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCC(C)CSc1nsc(NC(=O)C(C#N)=Cc2ccc(O)cc2)n1
InChIInChI=1S/C16H16N4O2S2/c1-10(2)9-23-16-19-15(24-20-16)18-14(22)12(8-17)7-11-3-5-13(21)6-4-11/h3-7,10,21H,9H2,1-2H3,(H,18,19,20,22)
InChIKeyMCDAXRSBTOWDEO-UHFFFAOYSA-N
XLogP3.54
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.54
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'}

Analyze 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170915979
[4-[2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 171331955
[4-[(Z)-2-cyano-3-[[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] furan-2-carboxylate
CID 170916839
(Z)-2-cyano-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]-3-(5-naphthalen-1-ylsulfanylfuran-2-yl)prop-2-enamide
CID 170918916
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
(Z)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-thiophen-2-ylprop-2-enamide
CID 170916221
(E)-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)-3-naphthalen-1-ylprop-2-enamide
CID 170916977
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433
(Z)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916701
(Z)-2-cyano-3-(4-hydroxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170917127
(Z)-3-(4-chlorophenyl)-2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910252
(Z)-2-cyano-N,3-bis(4-hydroxyphenyl)prop-2-enamide
CID 869414

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The IUPAC name of 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (CID 171331852) is 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is CC(C)CSc1nsc(NC(=O)C(C#N)=Cc2ccc(O)cc2)n1.
What is the InChIKey of 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The InChIKey is MCDAXRSBTOWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S2/c1-10(2)9-23-16-19-15(24-20-16)18-14(22)12(8-17)7-11-3-5-13(21)6-4-11/h3-7,10,21H,9H2,1-2H3,(H,18,19,20,22).
What are the key properties of 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide has a molecular weight of 360.46 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 171331852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).