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

C22H19ClN4O5S2 — CID 171332102

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

3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332102) has the molecular formula C22H19ClN4O5S2 and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• PubChem CID: 171332102
• Molecular Formula: C22H19ClN4O5S2
• Molecular Weight: 519.00 g/mol
• Exact Mass: 518.05
• IUPAC Name: 3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
• SMILES: Cc1cc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)cc2)ccc1Cl
• InChI: InChI=1S/C22H19ClN4O5S2/c1-14-11-18(7-8-19(14)23)32-10-9-31-17-5-3-15(4-6-17)12-16(13-24)20(28)25-21-26-22(27-33-21)34(2,29)30/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,27,28)
• InChIKey: NVDFDBXVUUBWOW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 131.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.00
LogP ≤ 5	3.91
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 3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?

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

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

The canonical SMILES for 3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1cc(OCCOc2ccc(C=C(C#N)C(=O)Nc3nc(S(C)(=O)=O)ns3)cc2)ccc1Cl.

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

The InChIKey is NVDFDBXVUUBWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5S2/c1-14-11-18(7-8-19(14)23)32-10-9-31-17-5-3-15(4-6-17)12-16(13-24)20(28)25-21-26-22(27-33-21)34(2,29)30/h3-8,11-12H,9-10H2,1-2H3,(H,25,26,27,28).

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

3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 519.00 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).