ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate

C18H15FN2O4S2 — CID 2111034

IUPACethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C18H15FN2O4S2/c1-2-25-17(22)13-5-9-15(10-6-13)27(23,24)21-18-20-16(11-26-18)12-3-7-14(19)8-4-12/h3-11H,2H2,1H3,(H,20,21)
InChIKeyGEHBLUABUKEKSF-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.93
Rot. Bonds6

About ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate

ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate (PubChem CID 2111034) has the molecular formula C18H15FN2O4S2 and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
PubChem CID2111034
Molecular FormulaC18H15FN2O4S2
Molecular Weight406.46 g/mol
Exact Mass406.05
IUPAC Nameethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1
InChIInChI=1S/C18H15FN2O4S2/c1-2-25-17(22)13-5-9-15(10-6-13)27(23,24)21-18-20-16(11-26-18)12-3-7-14(19)8-4-12/h3-11H,2H2,1H3,(H,20,21)
InChIKeyGEHBLUABUKEKSF-UHFFFAOYSA-N
XLogP3.93
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The IUPAC name of ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate (CID 2111034) is ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate is CCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)cc1.
What is the InChIKey of ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The InChIKey is GEHBLUABUKEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4S2/c1-2-25-17(22)13-5-9-15(10-6-13)27(23,24)21-18-20-16(11-26-18)12-3-7-14(19)8-4-12/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate?
ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate has a molecular weight of 406.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 2111034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).