2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C26H22F3N3O3S2 — CID 156849857

IUPAC2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22F3N3O3S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)37(35)18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyUVMYGIGUYHNOTH-UHFFFAOYSA-N
MW545.61 g/mol
LogP7.03
Rot. Bonds8

About 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849857) has the molecular formula C26H22F3N3O3S2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156849857
Molecular FormulaC26H22F3N3O3S2
Molecular Weight545.61 g/mol
Exact Mass545.11
IUPAC Name2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)c2ccccc2)cc1
InChIInChI=1S/C26H22F3N3O3S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)37(35)18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32)
InChIKeyUVMYGIGUYHNOTH-UHFFFAOYSA-N
XLogP7.03
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849857) is 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is UVMYGIGUYHNOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)37(35)18-6-4-3-5-7-18)31-25(36-21)32-23-20(24(33)34)13-17(14-30-23)26(27,28)29/h3-11,13-15H,12H2,1-2H3,(H,33,34)(H,30,31,32).
What are the key properties of 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(benzenesulfinyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).