[4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate

C23H20N4O6S2 — CID 171332195

About [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate

[4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate (PubChem CID 171332195) has the molecular formula C23H20N4O6S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
• PubChem CID: 171332195
• Molecular Formula: C23H20N4O6S2
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.08
• IUPAC Name: [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)ccc1OC(=O)c1cccc(C)c1
• InChI: InChI=1S/C23H20N4O6S2/c1-4-32-19-12-15(8-9-18(19)33-21(29)16-7-5-6-14(2)10-16)11-17(13-24)20(28)25-22-26-23(27-34-22)35(3,30)31/h5-12H,4H2,1-3H3,(H,25,26,27,28)
• InChIKey: AJIPDGAGJYMYSE-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	3.41
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-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

The IUPAC name of [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate (CID 171332195) is [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate.

What is the SMILES notation for [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

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

What is the InChIKey of [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

The InChIKey is AJIPDGAGJYMYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O6S2/c1-4-32-19-12-15(8-9-18(19)33-21(29)16-7-5-6-14(2)10-16)11-17(13-24)20(28)25-22-26-23(27-34-22)35(3,30)31/h5-12H,4H2,1-3H3,(H,25,26,27,28).

What are the key properties of [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate?

[4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate has a molecular weight of 512.57 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-[(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbenzoate is sourced from PubChem (CID 171332195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).