2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

C20H14F3N3O4S — CID 14810760

IUPAC2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCOc1cc(C(F)(F)F)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIInChI=1S/C20H14F3N3O4S/c1-30-10-6-13(20(21,22)23)18-15(7-10)24-16(31-18)9-26-19(29)12-5-3-2-4-11(12)14(25-26)8-17(27)28/h2-7H,8-9H2,1H3,(H,27,28)
InChIKeyGPDJBSXMCKRELI-UHFFFAOYSA-N
MW449.41 g/mol
LogP3.71
Rot. Bonds5

About 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid

2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid (PubChem CID 14810760) has the molecular formula C20H14F3N3O4S and a molecular weight of 449.41 g/mol. Its IUPAC name is 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
PubChem CID14810760
Molecular FormulaC20H14F3N3O4S
Molecular Weight449.41 g/mol
Exact Mass449.07
IUPAC Name2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
SMILESCOc1cc(C(F)(F)F)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1
InChIInChI=1S/C20H14F3N3O4S/c1-30-10-6-13(20(21,22)23)18-15(7-10)24-16(31-18)9-26-19(29)12-5-3-2-4-11(12)14(25-26)8-17(27)28/h2-7H,8-9H2,1H3,(H,27,28)
InChIKeyGPDJBSXMCKRELI-UHFFFAOYSA-N
XLogP3.71
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The IUPAC name of 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid (CID 14810760) is 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid is COc1cc(C(F)(F)F)c2sc(Cn3nc(CC(=O)O)c4ccccc4c3=O)nc2c1.
What is the InChIKey of 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
The InChIKey is GPDJBSXMCKRELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O4S/c1-30-10-6-13(20(21,22)23)18-15(7-10)24-16(31-18)9-26-19(29)12-5-3-2-4-11(12)14(25-26)8-17(27)28/h2-7H,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid?
2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid has a molecular weight of 449.41 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid is sourced from PubChem (CID 14810760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).