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

C20H14F3N3O3S — CID 14519546

IUPAC2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIInChI=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)
InChIKeyYBUWYRSREGITDI-UHFFFAOYSA-N
MW433.41 g/mol
LogP3.89
Rot. Bonds5

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 Name2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid
PubChem CID14519546
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-[4-oxo-3-[2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]ethyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CCc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIInChI=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)
InChIKeyYBUWYRSREGITDI-UHFFFAOYSA-N
XLogP3.89
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).