(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide

C24H22N4O5S2 — CID 170917244

IUPAC(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESC=CCc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc1
InChIInChI=1S/C24H22N4O5S2/c1-3-6-18-7-4-5-8-21(18)33-14-13-32-20-11-9-17(10-12-20)15-19(16-25)22(29)26-23-27-24(28-34-23)35(2,30)31/h3-5,7-12,15H,1,6,13-14H2,2H3,(H,26,27,28,29)/b19-15-
InChIKeyHLMOBAPLALFDME-CYVLTUHYSA-N
MW510.60 g/mol
LogP3.67
Rot. Bonds11

About (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide

(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide (PubChem CID 170917244) has the molecular formula C24H22N4O5S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
PubChem CID170917244
Molecular FormulaC24H22N4O5S2
Molecular Weight510.60 g/mol
Exact Mass510.10
IUPAC Name(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
SMILESC=CCc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc1
InChIInChI=1S/C24H22N4O5S2/c1-3-6-18-7-4-5-8-21(18)33-14-13-32-20-11-9-17(10-12-20)15-19(16-25)22(29)26-23-27-24(28-34-23)35(2,30)31/h3-5,7-12,15H,1,6,13-14H2,2H3,(H,26,27,28,29)/b19-15-
InChIKeyHLMOBAPLALFDME-CYVLTUHYSA-N
XLogP3.67
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 171332302
(Z)-2-cyano-3-[4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917412
2-cyano-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332099
(Z)-2-cyano-3-[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917942
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171331986
(Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916979
2-cyano-3-[4-[3-(3-methylphenoxy)propoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332132
3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332102
2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[(2-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 171332253
2-cyano-3-[3-methoxy-4-(3-phenoxypropoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332138
(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-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917160

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide (CID 170917244) is (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide is C=CCc1ccccc1OCCOc1ccc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide?
The InChIKey is HLMOBAPLALFDME-CYVLTUHYSA-N. The full InChI is InChI=1S/C24H22N4O5S2/c1-3-6-18-7-4-5-8-21(18)33-14-13-32-20-11-9-17(10-12-20)15-19(16-25)22(29)26-23-27-24(28-34-23)35(2,30)31/h3-5,7-12,15H,1,6,13-14H2,2H3,(H,26,27,28,29)/b19-15-.
What are the key properties of (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide?
(Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide has a molecular weight of 510.60 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)-3-[4-[2-(2-prop-2-enylphenoxy)ethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 170917244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).