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

C26H20FN3O4S2 — CID 121461828

IUPAC2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1
InChIInChI=1S/C26H20FN3O4S2/c27-22-4-2-1-3-18(22)12-17-7-10-24-21(13-17)19(11-16-5-8-20(9-6-16)36(28,33)34)14-30(24)26-29-23(15-35-26)25(31)32/h1-10,13-15H,11-12H2,(H,31,32)(H2,28,33,34)
InChIKeyTUUNWSGWFMPRCA-UHFFFAOYSA-N
MW521.60 g/mol
LogP4.75
Rot. Bonds7

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

2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 121461828) has the molecular formula C26H20FN3O4S2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID121461828
Molecular FormulaC26H20FN3O4S2
Molecular Weight521.60 g/mol
Exact Mass521.09
IUPAC Name2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESNS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1
InChIInChI=1S/C26H20FN3O4S2/c27-22-4-2-1-3-18(22)12-17-7-10-24-21(13-17)19(11-16-5-8-20(9-6-16)36(28,33)34)14-30(24)26-29-23(15-35-26)25(31)32/h1-10,13-15H,11-12H2,(H,31,32)(H2,28,33,34)
InChIKeyTUUNWSGWFMPRCA-UHFFFAOYSA-N
XLogP4.75
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 54.75
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)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 121461828) is 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methyl]-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(Cc4ccccc4F)cc23)cc1.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is TUUNWSGWFMPRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O4S2/c27-22-4-2-1-3-18(22)12-17-7-10-24-21(13-17)19(11-16-5-8-20(9-6-16)36(28,33)34)14-30(24)26-29-23(15-35-26)25(31)32/h1-10,13-15H,11-12H2,(H,31,32)(H2,28,33,34).
What are the key properties of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 521.60 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methyl]-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 121461828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).