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

C23H19FN4O6S2 — CID 170914670

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

[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate (PubChem CID 170914670) has the molecular formula C23H19FN4O6S2 and a molecular weight of 530.56 g/mol. Its IUPAC name is [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate
• PubChem CID: 170914670
• Molecular Formula: C23H19FN4O6S2
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.07
• IUPAC Name: [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate
• SMILES: CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(=O)(=O)CC)s2)ccc1OC(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H19FN4O6S2/c1-3-33-19-12-14(5-10-18(19)34-21(30)15-6-8-17(24)9-7-15)11-16(13-25)20(29)26-22-27-28-23(35-22)36(31,32)4-2/h5-12H,3-4H2,1-2H3,(H,26,27,29)/b16-11-
• InChIKey: DFRQBQLWJLBLJO-WJDWOHSUSA-N
• XLogP: 3.63
• TPSA: 148.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	3.63
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-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate?

The IUPAC name of [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate (CID 170914670) is [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate.

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

The canonical SMILES for [4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate is CCOc1cc(/C=C(/C#N)C(=O)Nc2nnc(S(=O)(=O)CC)s2)ccc1OC(=O)c1ccc(F)cc1.

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

The InChIKey is DFRQBQLWJLBLJO-WJDWOHSUSA-N. The full InChI is InChI=1S/C23H19FN4O6S2/c1-3-33-19-12-14(5-10-18(19)34-21(30)15-6-8-17(24)9-7-15)11-16(13-25)20(29)26-22-27-28-23(35-22)36(31,32)4-2/h5-12H,3-4H2,1-2H3,(H,26,27,29)/b16-11-.

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

[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate has a molecular weight of 530.56 g/mol, XLogP of 3.63, 9 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-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 170914670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).