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

C24H24N4O7S2 — CID 170913305

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

(Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 170913305) has the molecular formula C24H24N4O7S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• PubChem CID: 170913305
• Molecular Formula: C24H24N4O7S2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.11
• IUPAC Name: (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
• SMILES: COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(OC)c1OCCOc1cccc(C)c1
• InChI: InChI=1S/C24H24N4O7S2/c1-15-6-5-7-18(10-15)34-8-9-35-21-19(32-2)12-16(13-20(21)33-3)11-17(14-25)22(29)26-23-27-28-24(36-23)37(4,30)31/h5-7,10-13H,8-9H2,1-4H3,(H,26,27,29)/b17-11-
• InChIKey: XTEHJUPJHJZXEC-BOPFTXTBSA-N
• XLogP: 3.27
• TPSA: 149.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.27
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'}, {'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-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 170913305) is (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)cc(OC)c1OCCOc1cccc(C)c1.

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

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

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

(Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 544.61 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[3,5-dimethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 170913305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).