2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

C25H18FN3O4S2 — CID 121461830

IUPAC2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1
InChIInChI=1S/C25H18FN3O4S2/c26-21-4-2-1-3-19(21)16-7-10-23-20(12-16)17(11-15-5-8-18(9-6-15)35(27,32)33)13-29(23)25-28-22(14-34-25)24(30)31/h1-10,12-14H,11H2,(H,30,31)(H2,27,32,33)
InChIKeyXPTHAZSTDWJEHL-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.83
Rot. Bonds6

About 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461830) has the molecular formula C25H18FN3O4S2 and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461830
Molecular FormulaC25H18FN3O4S2
Molecular Weight507.57 g/mol
Exact Mass507.07
IUPAC Name2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1
InChIInChI=1S/C25H18FN3O4S2/c26-21-4-2-1-3-19(21)16-7-10-23-20(12-16)17(11-15-5-8-18(9-6-15)35(27,32)33)13-29(23)25-28-22(14-34-25)24(30)31/h1-10,12-14H,11H2,(H,30,31)(H2,27,32,33)
InChIKeyXPTHAZSTDWJEHL-UHFFFAOYSA-N
XLogP4.83
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461830) is 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1.
What is the InChIKey of 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XPTHAZSTDWJEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O4S2/c26-21-4-2-1-3-19(21)16-7-10-23-20(12-16)17(11-15-5-8-18(9-6-15)35(27,32)33)13-29(23)25-28-22(14-34-25)24(30)31/h1-10,12-14H,11H2,(H,30,31)(H2,27,32,33).
What are the key properties of 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 507.57 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-fluorophenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).