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

C24H24N4O6S2 — CID 170913145

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

(Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913145) has the molecular formula C24H24N4O6S2 and a molecular weight of 528.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913145
• Molecular Formula: C24H24N4O6S2
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.11
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccccc1
• InChI: InChI=1S/C24H24N4O6S2/c1-3-32-21-15-17(10-11-20(21)34-13-7-12-33-19-8-5-4-6-9-19)14-18(16-25)22(29)26-23-27-28-24(35-23)36(2,30)31/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,26,27,29)/b18-14-
• InChIKey: WSXHAZWPQWSFPU-JXAWBTAJSA-N
• XLogP: 3.73
• TPSA: 140.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	3.73
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'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913145) is (Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OCCCOc1ccccc1.

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

The InChIKey is WSXHAZWPQWSFPU-JXAWBTAJSA-N. The full InChI is InChI=1S/C24H24N4O6S2/c1-3-32-21-15-17(10-11-20(21)34-13-7-12-33-19-8-5-4-6-9-19)14-18(16-25)22(29)26-23-27-28-24(35-23)36(2,30)31/h4-6,8-11,14-15H,3,7,12-13H2,1-2H3,(H,26,27,29)/b18-14-.

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

(Z)-2-cyano-3-[3-ethoxy-4-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 528.61 g/mol, XLogP of 3.73, 12 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-(3-phenoxypropoxy)phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).