2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid

C25H23F3N2O4S2 — CID 70662876

IUPAC2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Cc2nc(C(=O)O)cs2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C25H23F3N2O4S2/c1-14-18-11-16(25(26,27)28)8-9-20(18)30(21(14)12-22-29-19(13-35-22)23(31)32)36(33,34)17-7-5-6-15(10-17)24(2,3)4/h5-11,13H,12H2,1-4H3,(H,31,32)
InChIKeyGVWMDQSRCWUQAF-UHFFFAOYSA-N
MW536.60 g/mol
LogP6.25
Rot. Bonds5

About 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid

2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 70662876) has the molecular formula C25H23F3N2O4S2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID70662876
Molecular FormulaC25H23F3N2O4S2
Molecular Weight536.60 g/mol
Exact Mass536.11
IUPAC Name2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1c(Cc2nc(C(=O)O)cs2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C25H23F3N2O4S2/c1-14-18-11-16(25(26,27)28)8-9-20(18)30(21(14)12-22-29-19(13-35-22)23(31)32)36(33,34)17-7-5-6-15(10-17)24(2,3)4/h5-11,13H,12H2,1-4H3,(H,31,32)
InChIKeyGVWMDQSRCWUQAF-UHFFFAOYSA-N
XLogP6.25
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.60
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)pyrrolo[3,2-b]pyridin-2-yl]methyl]benzoic acid
CID 71059626
3-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
CID 70664529
[4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]thiophen-2-yl] hydrogen carbonate
CID 90004796
5-methyl-1-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-3-carboxylic acid
CID 66939718
2-(4-methyl-1,3-thiazol-2-yl)-N'-[3-(trifluoromethyl)phenyl]sulfonylacetohydrazide
CID 8844226
1-[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)indole-2-carbonyl]thiophen-1-ium-2-carboxylate
CID 162568202
4-[[1-(3-tert-butylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-c]pyridin-2-yl]methyl]-2-fluorobenzoic acid
CID 53303673
2-[[2-[(4-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-4-carboxylic acid
CID 11979192
ethyl 2-[[3-phenyl-6-(trifluoromethyl)indazol-1-yl]methyl]-1,3-thiazole-4-carboxylate
CID 67059764
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 68553109
4-[5-chloro-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolo[3,2-b]pyridin-2-yl]butanoic acid
CID 87537823
2-benzyl-1,3-thiazole-4-carboxylic acid;ethane
CID 91419300

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid (CID 70662876) is 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid is Cc1c(Cc2nc(C(=O)O)cs2)n(S(=O)(=O)c2cccc(C(C)(C)C)c2)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GVWMDQSRCWUQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S2/c1-14-18-11-16(25(26,27)28)8-9-20(18)30(21(14)12-22-29-19(13-35-22)23(31)32)36(33,34)17-7-5-6-15(10-17)24(2,3)4/h5-11,13H,12H2,1-4H3,(H,31,32).
What are the key properties of 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 536.60 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-tert-butylphenyl)sulfonyl-3-methyl-5-(trifluoromethyl)indol-2-yl]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 70662876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).