4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C25H16ClF3N4O3S2 — CID 59632158

About 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 59632158) has the molecular formula C25H16ClF3N4O3S2 and a molecular weight of 577.01 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 59632158
• Molecular Formula: C25H16ClF3N4O3S2
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.03
• IUPAC Name: 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1
• InChI: InChI=1S/C25H16ClF3N4O3S2/c1-38(35,36)16-10-11-18-21(12-16)37-24(30-18)31-23(34)15-8-6-14(7-9-15)20-13-22(25(27,28)29)32-33(20)19-5-3-2-4-17(19)26/h2-13H,1H3,(H,30,31,34)
• InChIKey: LPNYOVLJSYMXPO-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 93.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 59632158) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(-c4cc(C(F)(F)F)nn4-c4ccccc4Cl)cc3)sc2c1.

What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is LPNYOVLJSYMXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF3N4O3S2/c1-38(35,36)16-10-11-18-21(12-16)37-24(30-18)31-23(34)15-8-6-14(7-9-15)20-13-22(25(27,28)29)32-33(20)19-5-3-2-4-17(19)26/h2-13H,1H3,(H,30,31,34).

What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 577.01 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 59632158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).