5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid

C33H27F3N2O4S — CID 88902780

About 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid

5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid (PubChem CID 88902780) has the molecular formula C33H27F3N2O4S and a molecular weight of 604.65 g/mol. Its IUPAC name is 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid
• PubChem CID: 88902780
• Molecular Formula: C33H27F3N2O4S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.16
• IUPAC Name: 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid
• SMILES: O=C(CCC(CCc1ccccc1)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)cc2)cc1
• InChI: InChI=1S/C33H27F3N2O4S/c34-33(35,36)42-27-17-18-28-30(20-27)43-32(38-28)37-26-15-12-23(13-16-26)22-8-10-24(11-9-22)29(39)19-14-25(31(40)41)7-6-21-4-2-1-3-5-21/h1-5,8-13,15-18,20,25H,6-7,14,19H2,(H,37,38)(H,40,41)
• InChIKey: HVVARCMZQVIPOU-UHFFFAOYSA-N
• XLogP: 8.90
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid?

The IUPAC name of 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid (CID 88902780) is 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid.

What is the SMILES notation for 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid?

The canonical SMILES for 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid is O=C(CCC(CCc1ccccc1)C(=O)O)c1ccc(-c2ccc(Nc3nc4ccc(OC(F)(F)F)cc4s3)cc2)cc1.

What is the InChIKey of 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid?

The InChIKey is HVVARCMZQVIPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O4S/c34-33(35,36)42-27-17-18-28-30(20-27)43-32(38-28)37-26-15-12-23(13-16-26)22-8-10-24(11-9-22)29(39)19-14-25(31(40)41)7-6-21-4-2-1-3-5-21/h1-5,8-13,15-18,20,25H,6-7,14,19H2,(H,37,38)(H,40,41).

What are the key properties of 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid?

5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid has a molecular weight of 604.65 g/mol, XLogP of 8.90, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-2-(2-phenylethyl)-5-[4-[4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 88902780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).