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

C20H15ClN4O6S3 — CID 170911217

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

[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate (PubChem CID 170911217) has the molecular formula C20H15ClN4O6S3 and a molecular weight of 539.02 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• PubChem CID: 170911217
• Molecular Formula: C20H15ClN4O6S3
• Molecular Weight: 539.02 g/mol
• Exact Mass: 537.98
• IUPAC Name: [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate
• SMILES: CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)n1
• InChI: InChI=1S/C20H15ClN4O6S3/c1-2-33(27,28)20-24-19(32-25-20)23-18(26)14(12-22)10-13-8-9-17(16(21)11-13)31-34(29,30)15-6-4-3-5-7-15/h3-11H,2H2,1H3,(H,23,24,25,26)/b14-10-
• InChIKey: FIGFORDFZQDWDT-UVTDQMKNSA-N
• XLogP: 3.30
• 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	539.02
LogP ≤ 5	3.30
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 [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate?

The IUPAC name of [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate (CID 170911217) is [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate is CCS(=O)(=O)c1nsc(NC(=O)/C(C#N)=C\c2ccc(OS(=O)(=O)c3ccccc3)c(Cl)c2)n1.

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

The InChIKey is FIGFORDFZQDWDT-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H15ClN4O6S3/c1-2-33(27,28)20-24-19(32-25-20)23-18(26)14(12-22)10-13-8-9-17(16(21)11-13)31-34(29,30)15-6-4-3-5-7-15/h3-11H,2H2,1H3,(H,23,24,25,26)/b14-10-.

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

[2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate has a molecular weight of 539.02 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-chloro-4-[(Z)-2-cyano-3-[(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)amino]-3-oxoprop-1-enyl]phenyl] benzenesulfonate is sourced from PubChem (CID 170911217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).