4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid

C24H17F3N2O4S — CID 139371397

IUPAC4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1nsc2cccc(Oc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H17F3N2O4S/c1-13(14-8-10-15(11-9-14)23(31)32)28-22(30)21-20-18(6-3-7-19(20)34-29-21)33-17-5-2-4-16(12-17)24(25,26)27/h2-13H,1H3,(H,28,30)(H,31,32)
InChIKeyIFDMCFNHJHYUFI-UHFFFAOYSA-N
MW486.47 g/mol
LogP6.30
Rot. Bonds6

About 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid

4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid (PubChem CID 139371397) has the molecular formula C24H17F3N2O4S and a molecular weight of 486.47 g/mol. Its IUPAC name is 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid
PubChem CID139371397
Molecular FormulaC24H17F3N2O4S
Molecular Weight486.47 g/mol
Exact Mass486.09
IUPAC Name4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid
SMILESCC(NC(=O)c1nsc2cccc(Oc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H17F3N2O4S/c1-13(14-8-10-15(11-9-14)23(31)32)28-22(30)21-20-18(6-3-7-19(20)34-29-21)33-17-5-2-4-16(12-17)24(25,26)27/h2-13H,1H3,(H,28,30)(H,31,32)
InChIKeyIFDMCFNHJHYUFI-UHFFFAOYSA-N
XLogP6.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[[3-(difluoromethyl)-1,1-dimethyl-5-[3-(trifluoromethyl)phenoxy]pyrazol-1-ium-4-carbonyl]amino]ethyl]benzoic acid
CID 123196105
4-[1-[[5-chloro-2-(3-fluorophenoxy)benzoyl]amino]ethyl]benzoic acid
CID 73016543
2-fluoro-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]propan-1-one
CID 154354047
3,4-dimethoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 17458520
(2S)-N-[(1R)-1-pyridin-4-ylethyl]-2-[3-(trifluoromethyl)phenoxy]propanamide
CID 40636207
N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 28560234
4-[amino-[[3-(difluoromethyl)-1-methyl-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carbonyl]amino]methyl]benzoic acid
CID 123843460
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 17427065
6-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 42936491
5-amino-N-[(1S)-1-phenylethyl]-1-[3-(trifluoromethyl)phenyl]triazole-4-carboxamide
CID 11689324
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 7936459
4-[(1S)-1-[[1-ethyl-4-[[4-(trifluoromethyl)phenyl]methyl]indazole-3-carbonyl]amino]ethyl]benzoic acid
CID 155390797

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid (CID 139371397) is 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid is CC(NC(=O)c1nsc2cccc(Oc3cccc(C(F)(F)F)c3)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is IFDMCFNHJHYUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N2O4S/c1-13(14-8-10-15(11-9-14)23(31)32)28-22(30)21-20-18(6-3-7-19(20)34-29-21)33-17-5-2-4-16(12-17)24(25,26)27/h2-13H,1H3,(H,28,30)(H,31,32).
What are the key properties of 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid?
4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 486.47 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[3-(trifluoromethyl)phenoxy]-1,2-benzothiazole-3-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 139371397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).