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

C21H15F3N2O4S2 — CID 162175587

IUPAC2-[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
InChIInChI=1S/C21H15F3N2O4S2/c1-32(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/h2-7,9-11H,8H2,1H3,(H,27,28)
InChIKeyMUEKPGHYLHKIFN-UHFFFAOYSA-N
MW480.49 g/mol
LogP4.80
Rot. Bonds5

About 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)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 162175587) has the molecular formula C21H15F3N2O4S2 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID162175587
Molecular FormulaC21H15F3N2O4S2
Molecular Weight480.49 g/mol
Exact Mass480.04
IUPAC Name2-[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
InChIInChI=1S/C21H15F3N2O4S2/c1-32(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/h2-7,9-11H,8H2,1H3,(H,27,28)
InChIKeyMUEKPGHYLHKIFN-UHFFFAOYSA-N
XLogP4.80
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Sodium 2-[3-(2-methylpropyl)-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449089
2-(3-Phenylindol-1-yl)-1,3-thiazole-4-carboxylic acid
CID 59179932
Sodium 2-[6-methyl-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449060
Sodium 2-[6-fluoro-3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449114
Sodium 2-[3-(2-methylpropyl)indol-1-yl]-1,3-thiazole-4-carboxylate
CID 44449145
2-(5-fluoro-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121457747
2-(7-fluoro-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461605
2-(3-(4-sulfamoylbenzyl)-6-(trifluoromethyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461628
2-(4-(2-fluorobenzyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461686
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-(3-(4-sulfamoylbenzyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)thiazole-4-carboxylic acid
CID 121457709

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162175587) is 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 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.
What is the InChIKey of 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MUEKPGHYLHKIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O4S2/c1-32(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/h2-7,9-11H,8H2,1H3,(H,27,28).
What are the key properties of 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)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 480.49 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylsulfonylphenyl)methyl]-6-(trifluoromethyl)indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 162175587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).