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

C27H21FN2O4S2 — CID 162175588

IUPAC2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1
InChIInChI=1S/C27H21FN2O4S2/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/h2-11,14-16H,12-13H2,1H3,(H,31,32)
InChIKeyVRJLNHRDWPITSV-UHFFFAOYSA-N
MW520.61 g/mol
LogP5.51
Rot. Bonds7

About 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]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 (PubChem CID 162175588) has the molecular formula C27H21FN2O4S2 and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]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
PubChem CID162175588
Molecular FormulaC27H21FN2O4S2
Molecular Weight520.61 g/mol
Exact Mass520.09
IUPAC Name2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1
InChIInChI=1S/C27H21FN2O4S2/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/h2-11,14-16H,12-13H2,1H3,(H,31,32)
InChIKeyVRJLNHRDWPITSV-UHFFFAOYSA-N
XLogP5.51
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.61
LogP ≤ 55.51
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
2-(3-(3''-ethyl-6-fluoro-[1,1''-biphenyl]-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457714
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-(3-(3'',6-difluoro-[1,1''-biphenyl]-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 552.9 (M + H)+ LCMS RT = 1.12 min.
CID 121457607
2-(4-(4-sulfamoylbenzyl)-3-(3'',4'',6-trifluoro-[1,1''-biphenyl]-3-yl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 571.0 (M + H)+; LCMS RT = 1.18 min.
CID 121457647
2-(3-(6-fluoro-4''-methyl-[1,1''-biphenyl]-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid
CID 121457670
2-(5-fluoro-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121457747
2-(3-(6-fluoro-[1,1''-biphenyl]-3-yl)-4-(4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid; MS (ES) 544.0 (M + H)+; LCMS RT = 1.18 min.
CID 121457876
2-(7-fluoro-3-(4-sulfamoylbenzyl)-1H-indol-1-yl)thiazole-4-carboxylic acid
CID 121461605

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?
The IUPAC name of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid (CID 162175588) is 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]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?
The canonical SMILES for 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid is CS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)c3ccc(Cc4ccccc4F)cc23)cc1.
What is the InChIKey of 2-[5-[(2-fluorophenyl)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VRJLNHRDWPITSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O4S2/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/h2-11,14-16H,12-13H2,1H3,(H,31,32).
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)methyl]-3-[(4-methylsulfonylphenyl)methyl]indol-1-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 520.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 162175588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).