[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate

C25H24N4O6S2 — CID 170912469

About [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate

[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate (PubChem CID 170912469) has the molecular formula C25H24N4O6S2 and a molecular weight of 540.62 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
• PubChem CID: 170912469
• Molecular Formula: C25H24N4O6S2
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.11
• IUPAC Name: [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)ccc1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C25H24N4O6S2/c1-5-34-21-13-17(9-10-20(21)35-23(31)18-8-6-7-16(4)11-18)12-19(14-26)22(30)27-24-28-25(29-36-24)37(32,33)15(2)3/h6-13,15H,5H2,1-4H3,(H,27,28,29,30)/b19-12-
• InChIKey: WSMWEWSZEAWFJY-UNOMPAQXSA-N
• XLogP: 4.19
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

The IUPAC name of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate (CID 170912469) is [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate.

What is the SMILES notation for [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

The canonical SMILES for [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate is CCOc1cc(/C=C(/C#N)C(=O)Nc2nc(S(=O)(=O)C(C)C)ns2)ccc1OC(=O)c1cccc(C)c1.

What is the InChIKey of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

The InChIKey is WSMWEWSZEAWFJY-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H24N4O6S2/c1-5-34-21-13-17(9-10-20(21)35-23(31)18-8-6-7-16(4)11-18)12-19(14-26)22(30)27-24-28-25(29-36-24)37(32,33)15(2)3/h6-13,15H,5H2,1-4H3,(H,27,28,29,30)/b19-12-.

What are the key properties of [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

[4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate has a molecular weight of 540.62 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 170912469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).