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

C24H24N4O5S2 — CID 170917160

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

(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170917160) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170917160
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCc1cc(C)cc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)cc2)c1
• InChI: InChI=1S/C24H24N4O5S2/c1-4-17-11-16(2)12-21(14-17)33-10-9-32-20-7-5-18(6-8-20)13-19(15-25)22(29)26-23-27-24(28-34-23)35(3,30)31/h5-8,11-14H,4,9-10H2,1-3H3,(H,26,27,28,29)/b19-13-
• InChIKey: RTQQMYGJGJWRSC-UYRXBGFRSA-N
• XLogP: 3.82
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (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) is (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCc1cc(C)cc(OCCOc2ccc(/C=C(/C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)cc2)c1.

What is the InChIKey of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The InChIKey is RTQQMYGJGJWRSC-UYRXBGFRSA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-4-17-11-16(2)12-21(14-17)33-10-9-32-20-7-5-18(6-8-20)13-19(15-25)22(29)26-23-27-24(28-34-23)35(3,30)31/h5-8,11-14H,4,9-10H2,1-3H3,(H,26,27,28,29)/b19-13-.

What are the key properties of (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 512.61 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170917160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).