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

C26H22F3N3O4S2 — CID 156850087

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

2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156850087) has the molecular formula C26H22F3N3O4S2 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 156850087
• Molecular Formula: C26H22F3N3O4S2
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.10
• IUPAC Name: 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: CC(C)Cc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(S(=O)(=O)c2ccccc2)cc1
• InChI: InChI=1S/C26H22F3N3O4S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)38(35,36)18-6-4-3-5-7-18)31-25(37-21)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)
• InChIKey: UPHULLCWDPQOFH-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 109.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156850087) is 2-[[4-[4-(benzenesulfonyl)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-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-[[4-[4-(benzenesulfonyl)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)(=O)c2ccccc2)cc1.

What is the InChIKey of 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is UPHULLCWDPQOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S2/c1-15(2)12-21-22(16-8-10-19(11-9-16)38(35,36)18-6-4-3-5-7-18)31-25(37-21)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-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?

2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 561.61 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-(benzenesulfonyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156850087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).