[(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

C24H14Cl2FN3O5S2 — CID 137285826

About [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate

[(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (PubChem CID 137285826) has the molecular formula C24H14Cl2FN3O5S2 and a molecular weight of 578.43 g/mol. Its IUPAC name is [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
• PubChem CID: 137285826
• Molecular Formula: C24H14Cl2FN3O5S2
• Molecular Weight: 578.43 g/mol
• Exact Mass: 576.97
• IUPAC Name: [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate
• SMILES: N#C/C(=C(\O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)c1nc2ccccc2s1
• InChI: InChI=1S/C24H14Cl2FN3O5S2/c25-17-10-18(26)22(37(33,34)30-14-7-5-13(27)6-8-14)9-15(17)24(32)35-12-20(31)16(11-28)23-29-19-3-1-2-4-21(19)36-23/h1-10,30-31H,12H2/b20-16+
• InChIKey: HRGSOSPIYRSLME-CAPFRKAQSA-N
• XLogP: 6.19
• TPSA: 129.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.43
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?

The IUPAC name of [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate (CID 137285826) is [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate.

What is the SMILES notation for [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?

The canonical SMILES for [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is N#C/C(=C(\O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)c1nc2ccccc2s1.

What is the InChIKey of [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?

The InChIKey is HRGSOSPIYRSLME-CAPFRKAQSA-N. The full InChI is InChI=1S/C24H14Cl2FN3O5S2/c25-17-10-18(26)22(37(33,34)30-14-7-5-13(27)6-8-14)9-15(17)24(32)35-12-20(31)16(11-28)23-29-19-3-1-2-4-21(19)36-23/h1-10,30-31H,12H2/b20-16+.

What are the key properties of [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate?

[(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate has a molecular weight of 578.43 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-(1,3-benzothiazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 2,4-dichloro-5-[(4-fluorophenyl)sulfamoyl]benzoate is sourced from PubChem (CID 137285826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).