5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid

C20H18F2N2O4S2 — CID 69232556

IUPAC5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(F)cc3F)n2)cc1C(=O)O
InChIInChI=1S/C20H18F2N2O4S2/c1-3-12-5-7-14(10-16(12)20(25)26)30(27,28)24(4-2)18-11-29-19(23-18)15-8-6-13(21)9-17(15)22/h5-11H,3-4H2,1-2H3,(H,25,26)
InChIKeyKDANAIFEQPVDQD-UHFFFAOYSA-N
MW452.50 g/mol
LogP4.56
Rot. Bonds7

About 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid

5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid (PubChem CID 69232556) has the molecular formula C20H18F2N2O4S2 and a molecular weight of 452.50 g/mol. Its IUPAC name is 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
PubChem CID69232556
Molecular FormulaC20H18F2N2O4S2
Molecular Weight452.50 g/mol
Exact Mass452.07
IUPAC Name5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid
SMILESCCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(F)cc3F)n2)cc1C(=O)O
InChIInChI=1S/C20H18F2N2O4S2/c1-3-12-5-7-14(10-16(12)20(25)26)30(27,28)24(4-2)18-11-29-19(23-18)15-8-6-13(21)9-17(15)22/h5-11H,3-4H2,1-2H3,(H,25,26)
InChIKeyKDANAIFEQPVDQD-UHFFFAOYSA-N
XLogP4.56
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
The IUPAC name of 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid (CID 69232556) is 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid.
What is the SMILES notation for 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
The canonical SMILES for 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid is CCc1ccc(S(=O)(=O)N(CC)c2csc(-c3ccc(F)cc3F)n2)cc1C(=O)O.
What is the InChIKey of 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
The InChIKey is KDANAIFEQPVDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O4S2/c1-3-12-5-7-14(10-16(12)20(25)26)30(27,28)24(4-2)18-11-29-19(23-18)15-8-6-13(21)9-17(15)22/h5-11H,3-4H2,1-2H3,(H,25,26).
What are the key properties of 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid?
5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid has a molecular weight of 452.50 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]-ethylsulfamoyl]-2-ethylbenzoic acid is sourced from PubChem (CID 69232556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).