3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

C25H14F6N2O2S — CID 10142739

IUPAC3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2nc3cc(C(F)(F)F)ccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H14F6N2O2S/c26-24(27,28)14-5-3-4-13(10-14)12-33-18-7-2-1-6-16(18)20(21(33)23(34)35)22-32-17-11-15(25(29,30)31)8-9-19(17)36-22/h1-11H,12H2,(H,34,35)
InChIKeyNBIVSQGCOFLGJD-UHFFFAOYSA-N
MW520.45 g/mol
LogP7.70
Rot. Bonds4

About 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid

3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 10142739) has the molecular formula C25H14F6N2O2S and a molecular weight of 520.45 g/mol. Its IUPAC name is 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID10142739
Molecular FormulaC25H14F6N2O2S
Molecular Weight520.45 g/mol
Exact Mass520.07
IUPAC Name3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2nc3cc(C(F)(F)F)ccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H14F6N2O2S/c26-24(27,28)14-5-3-4-13(10-14)12-33-18-7-2-1-6-16(18)20(21(33)23(34)35)22-32-17-11-15(25(29,30)31)8-9-19(17)36-22/h1-11H,12H2,(H,34,35)
InChIKeyNBIVSQGCOFLGJD-UHFFFAOYSA-N
XLogP7.70
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.45
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylic acid
CID 25173300
2-[1-(1,3-Benzothiazol-2-ylmethyl)-5-fluoro-2-methylindol-3-yl]acetic acid
CID 58628171
6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[2,3-g][1,3]benzothiazole-7-carboxylic acid
CID 25173065
1-[(2,5-Dimethylphenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16010811
6-Methyl-1-[(4-methylphenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018755
1-[(4-Fluorophenyl)methyl]-6-methyl-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018809
1-[(4-ethenylphenyl)methyl]-6-methyl-3-({[(thiophen-2-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16022745
6-Methyl-1-[(4-methylphenyl)methyl]-3-({[2-(thiophen-2-YL)ethyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 16018781
1-[(3-Fluorophenyl)methyl]-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 53208421
6-[(2,4-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)pyrrolo[3,2-e][1,3]benzothiazole-7-carboxylic acid
CID 25173066
1-Benzyl-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 45106358
1-Ethyl-6-methyl-3-({[(thiophen-2-YL)methyl]amino}methyl)-1H-indole-2-carboxylic acid
CID 45106527

Frequently Asked Questions

What is the IUPAC name of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid (CID 10142739) is 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2nc3cc(C(F)(F)F)ccc3s2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is NBIVSQGCOFLGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14F6N2O2S/c26-24(27,28)14-5-3-4-13(10-14)12-33-18-7-2-1-6-16(18)20(21(33)23(34)35)22-32-17-11-15(25(29,30)31)8-9-19(17)36-22/h1-11H,12H2,(H,34,35).
What are the key properties of 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid?
3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 520.45 g/mol, XLogP of 7.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10142739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).