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
Data last refreshed: (MolForge compound catalog, from PubChem)
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 Name | 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 |
| Molecular Formula | C67H53F2N7O13S6 |
| Molecular Weight | 1394.59 g/mol |
| Exact Mass | 1393.20 |
| IUPAC Name | 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 |
| SMILES | 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 |
| InChI | 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) |
| InChIKey | UQHUZGCJKMRJJF-UHFFFAOYSA-N |
| XLogP | 11.94 |
| TPSA | 314.03 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1394.59 |
| LogP ≤ 5 | 11.94 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 19 |
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).
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Sources
- PubChem CID 161164219 — identifiers, structure, computed properties (public domain)
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