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

C22H18N4O6S2 — CID 170913390

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

[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate (PubChem CID 170913390) has the molecular formula C22H18N4O6S2 and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate
• PubChem CID: 170913390
• Molecular Formula: C22H18N4O6S2
• Molecular Weight: 498.54 g/mol
• Exact Mass: 498.07
• IUPAC Name: [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C22H18N4O6S2/c1-3-31-18-12-14(9-10-17(18)32-20(28)15-7-5-4-6-8-15)11-16(13-23)19(27)24-21-25-26-22(33-21)34(2,29)30/h4-12H,3H2,1-2H3,(H,24,25,27)/b16-11-
• InChIKey: BPKHJJRPCDKCHN-WJDWOHSUSA-N
• XLogP: 3.11
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.54
LogP ≤ 5	3.11
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': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate (CID 170913390) is [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate.

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

The canonical SMILES for [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(C)(=O)=O)s2)ccc1OC(=O)c1ccccc1.

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

The InChIKey is BPKHJJRPCDKCHN-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H18N4O6S2/c1-3-31-18-12-14(9-10-17(18)32-20(28)15-7-5-4-6-8-15)11-16(13-23)19(27)24-21-25-26-22(33-21)34(2,29)30/h4-12H,3H2,1-2H3,(H,24,25,27)/b16-11-.

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

[4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate has a molecular weight of 498.54 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-2-cyano-3-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] benzoate is sourced from PubChem (CID 170913390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).