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

C24H24N4O7S2 — CID 170917163

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

(Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 170917163) has the molecular formula C24H24N4O7S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]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-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 170917163
• Molecular Formula: C24H24N4O7S2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.11
• IUPAC Name: (Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]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)ccc1OCCOc1cccc(OC)c1
• InChI: InChI=1S/C24H24N4O7S2/c1-4-33-21-13-16(8-9-20(21)35-11-10-34-19-7-5-6-18(14-19)32-2)12-17(15-25)22(29)26-23-27-24(28-36-23)37(3,30)31/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,27,28,29)/b17-12-
• InChIKey: FJHIMWYIOCNHQD-ATVHPVEESA-N
• XLogP: 3.35
• TPSA: 149.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3-methoxyphenoxy)ethoxy]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-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 170917163) is (Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]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-(3-methoxyphenoxy)ethoxy]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-(3-methoxyphenoxy)ethoxy]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)ccc1OCCOc1cccc(OC)c1.

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

The InChIKey is FJHIMWYIOCNHQD-ATVHPVEESA-N. The full InChI is InChI=1S/C24H24N4O7S2/c1-4-33-21-13-16(8-9-20(21)35-11-10-34-19-7-5-6-18(14-19)32-2)12-17(15-25)22(29)26-23-27-24(28-36-23)37(3,30)31/h5-9,12-14H,4,10-11H2,1-3H3,(H,26,27,28,29)/b17-12-.

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

(Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 544.61 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 170917163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).