2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

C20H14F6N2O3S — CID 89461699

About 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid

2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (PubChem CID 89461699) has the molecular formula C20H14F6N2O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
• PubChem CID: 89461699
• Molecular Formula: C20H14F6N2O3S
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.06
• IUPAC Name: 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(C(F)(F)F)cccc21
• InChI: InChI=1S/C20H14F6N2O3S/c1-2-13(17(30)31)28-14-8-4-7-12(20(24,25)26)15(14)32-18(28)27-16(29)10-5-3-6-11(9-10)19(21,22)23/h3-9,13H,2H2,1H3,(H,30,31)/b27-18-
• InChIKey: SRPMCHLJBJCZDT-IMRQLAEWSA-N
• XLogP: 5.52
• TPSA: 71.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?

The IUPAC name of 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid (CID 89461699) is 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid.

What is the SMILES notation for 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?

The canonical SMILES for 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is CCC(C(=O)O)n1/c(=N/C(=O)c2cccc(C(F)(F)F)c2)sc2c(C(F)(F)F)cccc21.

What is the InChIKey of 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?

The InChIKey is SRPMCHLJBJCZDT-IMRQLAEWSA-N. The full InChI is InChI=1S/C20H14F6N2O3S/c1-2-13(17(30)31)28-14-8-4-7-12(20(24,25)26)15(14)32-18(28)27-16(29)10-5-3-6-11(9-10)19(21,22)23/h3-9,13H,2H2,1H3,(H,30,31)/b27-18-.

What are the key properties of 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid?

2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid has a molecular weight of 476.40 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(trifluoromethyl)-2-[3-(trifluoromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoic acid is sourced from PubChem (CID 89461699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).