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

C22H20N4O7S3 — CID 171332658

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

[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 171332658) has the molecular formula C22H20N4O7S3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
• PubChem CID: 171332658
• Molecular Formula: C22H20N4O7S3
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.05
• IUPAC Name: [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate
• SMILES: CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C22H20N4O7S3/c1-4-32-19-12-15(7-10-18(19)33-36(30,31)17-8-5-14(2)6-9-17)11-16(13-23)20(27)24-21-25-26-22(34-21)35(3,28)29/h5-12H,4H2,1-3H3,(H,24,25,27)
• InChIKey: PRQAHQHIQOGFJS-UHFFFAOYSA-N
• XLogP: 2.96
• 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	2.96
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate (CID 171332658) is [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is CCOc1cc(C=C(C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OS(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is PRQAHQHIQOGFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O7S3/c1-4-32-19-12-15(7-10-18(19)33-36(30,31)17-8-5-14(2)6-9-17)11-16(13-23)20(27)24-21-25-26-22(34-21)35(3,28)29/h5-12H,4H2,1-3H3,(H,24,25,27).

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

[4-[2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 548.62 g/mol, XLogP of 2.96, 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-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 171332658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).