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

C21H18N2O5S2 — CID 161164220

IUPAC2-[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
InChIInChI=1S/C21H18N2O5S2/c1-30(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/h2-7,9-10,12,24H,8,11H2,1H3,(H,25,26)
InChIKeyWVGZNYQOIUUHLV-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.27
Rot. Bonds6

About 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)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 161164220) has the molecular formula C21H18N2O5S2 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
PubChem CID161164220
Molecular FormulaC21H18N2O5S2
Molecular Weight442.52 g/mol
Exact Mass442.07
IUPAC Name2-[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
InChIInChI=1S/C21H18N2O5S2/c1-30(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/h2-7,9-10,12,24H,8,11H2,1H3,(H,25,26)
InChIKeyWVGZNYQOIUUHLV-UHFFFAOYSA-N
XLogP3.27
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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[3,2-c]pyridin-1-yl)thiazole-4-carboxylic acid, NH3
CID 121457736
2-(6-(hydroxymethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461609
2-(3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461631
2-(6-(morpholinomethyl)-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid, NH3
CID 121461798

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 161164220) is 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 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.
What is the InChIKey of 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WVGZNYQOIUUHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S2/c1-30(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/h2-7,9-10,12,24H,8,11H2,1H3,(H,25,26).
What are the key properties of 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)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 442.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 161164220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).