[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate

C21H18N4O6S3 — CID 171332308

About [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate

[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 171332308) has the molecular formula C21H18N4O6S3 and a molecular weight of 518.60 g/mol. Its IUPAC name is [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 171332308
• Molecular Formula: C21H18N4O6S3
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.04
• IUPAC Name: [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)n1
• InChI: InChI=1S/C21H18N4O6S3/c1-3-33(27,28)21-24-20(32-25-21)23-19(26)16(13-22)12-15-6-8-17(9-7-15)31-34(29,30)18-10-4-14(2)5-11-18/h4-12H,3H2,1-2H3,(H,23,24,25,26)
• InChIKey: VSCRBBBAAJXNTH-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 156.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.95
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate (CID 171332308) is [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate is CCS(=O)(=O)c1nsc(NC(=O)C(C#N)=Cc2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)n1.

What is the InChIKey of [4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate?

The InChIKey is VSCRBBBAAJXNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6S3/c1-3-33(27,28)21-24-20(32-25-21)23-19(26)16(13-22)12-15-6-8-17(9-7-15)31-34(29,30)18-10-4-14(2)5-11-18/h4-12H,3H2,1-2H3,(H,23,24,25,26).

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

[4-[2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 518.60 g/mol, XLogP of 2.95, 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-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171332308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).