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

C19H12F3N3O3S — CID 14810717

IUPAC2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3c(C(F)(F)F)cccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)12-6-3-7-14-17(12)23-15(29-14)9-25-18(28)11-5-2-1-4-10(11)13(24-25)8-16(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyZVEWYXHREIADQE-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.70
Rot. Bonds4

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

2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid (PubChem CID 14810717) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
PubChem CID14810717
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3c(C(F)(F)F)cccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O3S/c20-19(21,22)12-6-3-7-14-17(12)23-15(29-14)9-25-18(28)11-5-2-1-4-10(11)13(24-25)8-16(26)27/h1-7H,8-9H2,(H,26,27)
InChIKeyZVEWYXHREIADQE-UHFFFAOYSA-N
XLogP3.70
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 53.70
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-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid (CID 14810717) is 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3c(C(F)(F)F)cccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The InChIKey is ZVEWYXHREIADQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S/c20-19(21,22)12-6-3-7-14-17(12)23-15(29-14)9-25-18(28)11-5-2-1-4-10(11)13(24-25)8-16(26)27/h1-7H,8-9H2,(H,26,27).
What are the key properties of 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid has a molecular weight of 419.38 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).