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

C17H18N4OS2 — CID 170915979

IUPAC(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCc1ccc(/C=C(/C#N)C(=O)Nc2nc(SCC(C)C)ns2)cc1
InChIInChI=1S/C17H18N4OS2/c1-11(2)10-23-17-20-16(24-21-17)19-15(22)14(9-18)8-13-6-4-12(3)5-7-13/h4-8,11H,10H2,1-3H3,(H,19,20,21,22)/b14-8-
InChIKeyCENVJPYEIALZMX-ZSOIEALJSA-N
MW358.49 g/mol
LogP4.14
Rot. Bonds6

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

(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (PubChem CID 170915979) has the molecular formula C17H18N4OS2 and a molecular weight of 358.49 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
PubChem CID170915979
Molecular FormulaC17H18N4OS2
Molecular Weight358.49 g/mol
Exact Mass358.09
IUPAC Name(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
SMILESCc1ccc(/C=C(/C#N)C(=O)Nc2nc(SCC(C)C)ns2)cc1
InChIInChI=1S/C17H18N4OS2/c1-11(2)10-23-17-20-16(24-21-17)19-15(22)14(9-18)8-13-6-4-12(3)5-7-13/h4-8,11H,10H2,1-3H3,(H,19,20,21,22)/b14-8-
InChIKeyCENVJPYEIALZMX-ZSOIEALJSA-N
XLogP4.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
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

2-cyano-3-(4-hydroxyphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 171331852
[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-methylphenoxy)ethoxy]phenyl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170911536
(Z)-2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916902
(E)-2-cyano-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1186638
(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
(Z)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916701
[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
CID 171332308
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3-ethylsulfanyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916158

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide (CID 170915979) is (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is Cc1ccc(/C=C(/C#N)C(=O)Nc2nc(SCC(C)C)ns2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
The InChIKey is CENVJPYEIALZMX-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H18N4OS2/c1-11(2)10-23-17-20-16(24-21-17)19-15(22)14(9-18)8-13-6-4-12(3)5-7-13/h4-8,11H,10H2,1-3H3,(H,19,20,21,22)/b14-8-.
What are the key properties of (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide?
(Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide has a molecular weight of 358.49 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methylphenyl)-N-[3-(2-methylpropylsulfanyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 170915979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).