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

C22H20N4O7S3 — CID 171332570

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

[4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 171332570) has the molecular formula C22H20N4O7S3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate
• PubChem CID: 171332570
• Molecular Formula: C22H20N4O7S3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.05
• IUPAC Name: [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate
• SMILES: COc1ccc(S(=O)(=O)Oc2ccc(C=C(C#N)C(=O)Nc3nc(S(=O)(=O)C(C)C)ns3)cc2)cc1
• InChI: InChI=1S/C22H20N4O7S3/c1-14(2)35(28,29)22-25-21(34-26-22)24-20(27)16(13-23)12-15-4-6-18(7-5-15)33-36(30,31)19-10-8-17(32-3)9-11-19/h4-12,14H,1-3H3,(H,24,25,26,27)
• InChIKey: NHMYASTXOXCGPD-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 165.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate?

The IUPAC name of [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate (CID 171332570) is [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate.

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

The canonical SMILES for [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(C=C(C#N)C(=O)Nc3nc(S(=O)(=O)C(C)C)ns3)cc2)cc1.

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

The InChIKey is NHMYASTXOXCGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S3/c1-14(2)35(28,29)22-25-21(34-26-22)24-20(27)16(13-23)12-15-4-6-18(7-5-15)33-36(30,31)19-10-8-17(32-3)9-11-19/h4-12,14H,1-3H3,(H,24,25,26,27).

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

[4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 548.62 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-cyano-3-oxo-3-[(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)amino]prop-1-enyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 171332570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).