2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid

C20H14F3N3O3S — CID 14519546

About 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid (PubChem CID 14519546) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid
• PubChem CID: 14519546
• Molecular Formula: C20H14F3N3O3S
• Molecular Weight: 433.41 g/mol
• Exact Mass: 433.07
• IUPAC Name: 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid
• SMILES: O=C(O)Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
• InChI: InChI=1S/C20H14F3N3O3S/c21-20(22,23)11-5-6-16-15(9-11)24-17(30-16)7-8-26-19(29)13-4-2-1-3-12(13)14(25-26)10-18(27)28/h1-6,9H,7-8,10H2,(H,27,28)
• InChIKey: YBUWYRSREGITDI-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 85.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.41
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid?

The IUPAC name of 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid (CID 14519546) is 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid?

The canonical SMILES for 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12.

What is the InChIKey of 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid?

The InChIKey is YBUWYRSREGITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c21-20(22,23)11-5-6-16-15(9-11)24-17(30-16)7-8-26-19(29)13-4-2-1-3-12(13)14(25-26)10-18(27)28/h1-6,9H,7-8,10H2,(H,27,28).

What are the key properties of 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid?

2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid has a molecular weight of 433.41 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 14519546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).