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

C67H53F2N7O13S6 — CID 161164219

IUPAC2-[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
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(Cc4ccccc4F)c23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3c(F)cccc23)cc1
InChIInChI=1S/C27H21FN2O4S2.C21H18N2O5S2.C19H14FN3O4S2/c1-36(33,34)21-11-9-17(10-12-21)13-20-15-30(27-29-23(16-35-27)26(31)32)24-8-4-6-19(25(20)24)14-18-5-2-3-7-22(18)28;1-30(27,28)16-5-2-13(3-6-16)8-15-10-23(21-22-18(12-29-21)20(25)26)19-9-14(11-24)4-7-17(15)19;20-15-3-1-2-14-12(8-11-4-6-13(7-5-11)29(21,26)27)9-23(17(14)15)19-22-16(10-28-19)18(24)25/h2-12,15-16H,13-14H2,1H3,(H,31,32);2-7,9-10,12,24H,8,11H2,1H3,(H,25,26);1-7,9-10H,8H2,(H,24,25)(H2,21,26,27)
InChIKeyUQHUZGCJKMRJJF-UHFFFAOYSA-N
MW1394.59 g/mol
LogP11.94
Rot. Bonds18

About 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

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 (PubChem CID 161164219) has the molecular formula C67H53F2N7O13S6 and a molecular weight of 1394.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID161164219
Molecular FormulaC67H53F2N7O13S6
Molecular Weight1394.59 g/mol
Exact Mass1393.20
IUPAC Name2-[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
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(Cc4ccccc4F)c23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3c(F)cccc23)cc1
InChIInChI=1S/C27H21FN2O4S2.C21H18N2O5S2.C19H14FN3O4S2/c1-36(33,34)21-11-9-17(10-12-21)13-20-15-30(27-29-23(16-35-27)26(31)32)24-8-4-6-19(25(20)24)14-18-5-2-3-7-22(18)28;1-30(27,28)16-5-2-13(3-6-16)8-15-10-23(21-22-18(12-29-21)20(25)26)19-9-14(11-24)4-7-17(15)19;20-15-3-1-2-14-12(8-11-4-6-13(7-5-11)29(21,26)27)9-23(17(14)15)19-22-16(10-28-19)18(24)25/h2-12,15-16H,13-14H2,1H3,(H,31,32);2-7,9-10,12,24H,8,11H2,1H3,(H,25,26);1-7,9-10H,8H2,(H,24,25)(H2,21,26,27)
InChIKeyUQHUZGCJKMRJJF-UHFFFAOYSA-N
XLogP11.94
TPSA314.03 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.59
LogP ≤ 511.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-(4-(2-fluorobenzyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461686
2-(6-(hydroxymethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461609
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
2-[3-[(4-Aminosulfanylphenyl)methyl]-6-(hydroxymethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 145116453
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-[6-(Hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
CID 161164220

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cc(CO)ccc23)cc1.CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3cccc(Cc4ccccc4F)c23)cc1.NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3c(F)cccc23)cc1.
What is the InChIKey of 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?
The InChIKey is UQHUZGCJKMRJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S2.C21H18N2O5S2.C19H14FN3O4S2/c1-36(33,34)21-11-9-17(10-12-21)13-20-15-30(27-29-23(16-35-27)26(31)32)24-8-4-6-19(25(20)24)14-18-5-2-3-7-22(18)28;1-30(27,28)16-5-2-13(3-6-16)8-15-10-23(21-22-18(12-29-21)20(25)26)19-9-14(11-24)4-7-17(15)19;20-15-3-1-2-14-12(8-11-4-6-13(7-5-11)29(21,26)27)9-23(17(14)15)19-22-16(10-28-19)18(24)25/h2-12,15-16H,13-14H2,1H3,(H,31,32);2-7,9-10,12,24H,8,11H2,1H3,(H,25,26);1-7,9-10H,8H2,(H,24,25)(H2,21,26,27).
What are the key properties of 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?
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 has a molecular weight of 1394.59 g/mol, XLogP of 11.94, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161164219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).