2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium

C19H11F3N3O3SY- — CID 158668690

IUPAC2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
SMILESO=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12.[Y]
InChIInChI=1S/C19H12F3N3O3S.Y/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27;/h1-7H,8-9H2,(H,26,27);/p-1
InChIKeyHXNGOOVUTVMOTA-UHFFFAOYSA-M
MW507.28 g/mol
LogP2.36
Rot. Bonds4

About 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium (PubChem CID 158668690) has the molecular formula C19H11F3N3O3SY- and a molecular weight of 507.28 g/mol. Its IUPAC name is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium.

Molecular Properties

Compound Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
PubChem CID158668690
Molecular FormulaC19H11F3N3O3SY-
Molecular Weight507.28 g/mol
Exact Mass506.95
IUPAC Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium
SMILESO=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12.[Y]
InChIInChI=1S/C19H12F3N3O3S.Y/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27;/h1-7H,8-9H2,(H,26,27);/p-1
InChIKeyHXNGOOVUTVMOTA-UHFFFAOYSA-M
XLogP2.36
TPSA87.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.28
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
CID 1613
ethyl 2-[3-[(5-methoxy-1,3-benzothiazol-2-yl)methyl]-4-oxophthalazin-1-yl]acetate
CID 14810695
8-(2-methylperoxyethyl)-6-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrazino[2,3-d]pyridazin-5-one
CID 90336359
2-[3-[(4-tert-butylphenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 7100245
2-(3-benzyl-4-oxophthalazin-1-yl)acetate
CID 6944489
[(2R,3R,5S,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]methyl 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
CID 166946997
ethyl (2S)-2-amino-3-[4-[2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetyl]oxyphenyl]propanoate
CID 162517242
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetic acid;[(2R,3R,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl] 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]thieno[3,4-d]pyridazin-1-yl]acetate
CID 163816053
2-[3-[[5-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810760
2-[3-[[3-(1,3-benzothiazol-2-yl)phenyl]methyl]-4-oxophthalazin-1-yl]acetic acid
CID 14810788
2-[2,4-dioxo-1-[[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-3-yl]acetic acid
CID 54194221
1-[1-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methoxy]naphthalen-2-yl]ethanone
CID 143253207

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium?
The IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium (CID 158668690) is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium.
What is the SMILES notation for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium?
The canonical SMILES for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium is O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12.[Y].
What is the InChIKey of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium?
The InChIKey is HXNGOOVUTVMOTA-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H12F3N3O3S.Y/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27;/h1-7H,8-9H2,(H,26,27);/p-1.
What are the key properties of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium?
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium has a molecular weight of 507.28 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetate;yttrium is sourced from PubChem (CID 158668690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).