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

C23H22N4O6S2 — CID 170916979

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

(Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170916979) has the molecular formula C23H22N4O6S2 and a molecular weight of 514.59 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170916979
• Molecular Formula: C23H22N4O6S2
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.10
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCOc1ccccc1
• InChI: InChI=1S/C23H22N4O6S2/c1-3-31-20-14-16(9-10-19(20)33-12-11-32-18-7-5-4-6-8-18)13-17(15-24)21(28)25-22-26-23(27-34-22)35(2,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,26,27,28)/b17-13-
• InChIKey: JSMDBLPYESAURZ-LGMDPLHJSA-N
• XLogP: 3.34
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170916979) is (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OCCOc1ccccc1.

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

The InChIKey is JSMDBLPYESAURZ-LGMDPLHJSA-N. The full InChI is InChI=1S/C23H22N4O6S2/c1-3-31-20-14-16(9-10-19(20)33-12-11-32-18-7-5-4-6-8-18)13-17(15-24)21(28)25-22-26-23(27-34-22)35(2,29)30/h4-10,13-14H,3,11-12H2,1-2H3,(H,25,26,27,28)/b17-13-.

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

(Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 514.59 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-ethoxy-4-(2-phenoxyethoxy)phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170916979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).