2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid

C20H19FN2O4S2 — CID 69233438

IUPAC2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(F)cc3)n2)cc1C(=O)O
InChIInChI=1S/C20H19FN2O4S2/c1-3-13-7-10-16(11-17(13)20(24)25)29(26,27)23(4-2)18-12-28-19(22-18)14-5-8-15(21)9-6-14/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyZQDQUDIYYJAIIS-UHFFFAOYSA-N
MW434.51 g/mol
LogP4.43
Rot. Bonds7

About 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid

2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid (PubChem CID 69233438) has the molecular formula C20H19FN2O4S2 and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
PubChem CID69233438
Molecular FormulaC20H19FN2O4S2
Molecular Weight434.51 g/mol
Exact Mass434.08
IUPAC Name2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(F)cc3)n2)cc1C(=O)O
InChIInChI=1S/C20H19FN2O4S2/c1-3-13-7-10-16(11-17(13)20(24)25)29(26,27)23(4-2)18-12-28-19(22-18)14-5-8-15(21)9-6-14/h5-12H,3-4H2,1-2H3,(H,24,25)
InChIKeyZQDQUDIYYJAIIS-UHFFFAOYSA-N
XLogP4.43
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
The IUPAC name of 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid (CID 69233438) is 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid is CCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(F)cc3)n2)cc1C(=O)O.
What is the InChIKey of 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
The InChIKey is ZQDQUDIYYJAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S2/c1-3-13-7-10-16(11-17(13)20(24)25)29(26,27)23(4-2)18-12-28-19(22-18)14-5-8-15(21)9-6-14/h5-12H,3-4H2,1-2H3,(H,24,25).
What are the key properties of 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid?
2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid has a molecular weight of 434.51 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[ethyl-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 69233438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).