2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

C94H71F5N8O16S8 — CID 162175585

IUPAC2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1
InChIInChI=1S/C27H21FN2O4S2.C26H19FN2O4S2.C21H15F3N2O4S2.C20H16N2O4S2/c1-36(33,34)21-9-6-17(7-10-21)12-20-15-30(27-29-24(16-35-27)26(31)32)25-11-8-18(14-22(20)25)13-19-4-2-3-5-23(19)28;1-35(32,33)19-9-6-16(7-10-19)12-18-14-29(26-28-23(15-34-26)25(30)31)24-11-8-17(13-21(18)24)20-4-2-3-5-22(20)27;1-32(29,30)15-5-2-12(3-6-15)8-13-10-26(20-25-17(11-31-20)19(27)28)18-9-14(21(22,23)24)4-7-16(13)18;1-28(25,26)15-8-6-13(7-9-15)10-14-11-22(18-5-3-2-4-16(14)18)20-21-17(12-27-20)19(23)24/h2-11,14-16H,12-13H2,1H3,(H,31,32);2-11,13-15H,12H2,1H3,(H,30,31);2-7,9-11H,8H2,1H3,(H,27,28);2-9,11-12H,10H2,1H3,(H,23,24)
InChIKeyZOIUUGIICDEWHS-UHFFFAOYSA-N
MW1920.17 g/mol
LogP19.67
Rot. Bonds23

About 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid

2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 162175585) has the molecular formula C94H71F5N8O16S8 and a molecular weight of 1920.17 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID162175585
Molecular FormulaC94H71F5N8O16S8
Molecular Weight1920.17 g/mol
Exact Mass1918.27
IUPAC Name2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1
InChIInChI=1S/C27H21FN2O4S2.C26H19FN2O4S2.C21H15F3N2O4S2.C20H16N2O4S2/c1-36(33,34)21-9-6-17(7-10-21)12-20-15-30(27-29-24(16-35-27)26(31)32)25-11-8-18(14-22(20)25)13-19-4-2-3-5-23(19)28;1-35(32,33)19-9-6-16(7-10-19)12-18-14-29(26-28-23(15-34-26)25(30)31)24-11-8-17(13-21(18)24)20-4-2-3-5-22(20)27;1-32(29,30)15-5-2-12(3-6-15)8-13-10-26(20-25-17(11-31-20)19(27)28)18-9-14(21(22,23)24)4-7-16(13)18;1-28(25,26)15-8-6-13(7-9-15)10-14-11-22(18-5-3-2-4-16(14)18)20-21-17(12-27-20)19(23)24/h2-11,14-16H,12-13H2,1H3,(H,31,32);2-11,13-15H,12H2,1H3,(H,30,31);2-7,9-11H,8H2,1H3,(H,27,28);2-9,11-12H,10H2,1H3,(H,23,24)
InChIKeyZOIUUGIICDEWHS-UHFFFAOYSA-N
XLogP19.67
TPSA357.04 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds23
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001920.17
LogP ≤ 519.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-(3-(4-sulfamoylbenzyl)-6-(trifluoromethyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461628
2-(5-(2-fluorobenzyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461828
2-(5-(2-fluorophenyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461830
2-[5-(2-Fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157809708
2-[4-[(2-Fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161164221
2-[3-[(4-Methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162175587
2-[5-[(2-Fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 162175588
Ethyl 2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 157856325
3-bromo-5-fluoro-1H-indene;ethyl 2-(3-bromo-5-fluoroindol-1-yl)-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;ethyl 2-[5-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1,3-thiazole-4-carboxylate;5-fluoro-1H-indene;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 158069576
Ethyl 2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylate;2-[5-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 158130515
2-[4-[(2-Fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[7-fluoro-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161164219
2-[5-Methyl-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(1-morpholin-4-ylethenyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(morpholin-4-ylmethyl)-3-[(4-sulfamoylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-sulfamoylphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161438283

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162175585) is 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(C(F)(F)F)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(-c4ccccc4F)cc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccccc23)cc1.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZOIUUGIICDEWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S2.C26H19FN2O4S2.C21H15F3N2O4S2.C20H16N2O4S2/c1-36(33,34)21-9-6-17(7-10-21)12-20-15-30(27-29-24(16-35-27)26(31)32)25-11-8-18(14-22(20)25)13-19-4-2-3-5-23(19)28;1-35(32,33)19-9-6-16(7-10-19)12-18-14-29(26-28-23(15-34-26)25(30)31)24-11-8-17(13-21(18)24)20-4-2-3-5-22(20)27;1-32(29,30)15-5-2-12(3-6-15)8-13-10-26(20-25-17(11-31-20)19(27)28)18-9-14(21(22,23)24)4-7-16(13)18;1-28(25,26)15-8-6-13(7-9-15)10-14-11-22(18-5-3-2-4-16(14)18)20-21-17(12-27-20)19(23)24/h2-11,14-16H,12-13H2,1H3,(H,31,32);2-11,13-15H,12H2,1H3,(H,30,31);2-7,9-11H,8H2,1H3,(H,27,28);2-9,11-12H,10H2,1H3,(H,23,24).
What are the key properties of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1920.17 g/mol, XLogP of 19.67, 23 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[5-(2-fluorophenyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid;2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162175585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).