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

C19H12F3N3O3S — CID 1613

IUPAC2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O3S/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)
InChIKeyBCSVCWVQNOXFGL-UHFFFAOYSA-N
MW419.38 g/mol
LogP3.70
Rot. Bonds4

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

2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid (PubChem CID 1613) has the molecular formula C19H12F3N3O3S and a molecular weight of 419.38 g/mol. Its IUPAC name is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
PubChem CID1613
Molecular FormulaC19H12F3N3O3S
Molecular Weight419.38 g/mol
Exact Mass419.06
IUPAC Name2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12
InChIInChI=1S/C19H12F3N3O3S/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)
InChIKeyBCSVCWVQNOXFGL-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

Analyze 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid with MolForge

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Related Compounds

2-(4-Oxo-3-((5-(trifluoromethyl)-1,3-benzothiazol-2-yl)methyl)thieno(3,4-d)pyridazin-1-yl)acetic acid
CID 132260161
[3-(7-Chloro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810737
[3-(5,7-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14519545
3-[2-(5-Trifluoromethyl-2-benzothiazolyl)ethyl]-3,4-dihydro-4-oxophthalazine-1-acetic acid
CID 14519546
3-(5-Bromobenzothiazole-2-ylmethyl)-4-oxo-3H-phthalazin-1-ylacetic acid
CID 14810637
(3-Benzothiazol-2-ylmethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid
CID 14810714
[4-Oxo-3-(4-trifluoromethyl-benzothiazol-2-ylmethyl)-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810717
3-((5-Fluoro-2-benzothiazolyl)methyl)-3,4-dihydro-4-oxo-1-phthalazineacetic acid
CID 14810720
[3-(5-Chloro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810721
[3-(5-Methyl-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810722
[3-(6-Hydroxy-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810734
[3-(4,5-Difluoro-benzothiazol-2-ylmethyl)-4-oxo-3,4-dihydro-phthalazin-1-yl]-acetic acid
CID 14810740

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid (CID 1613) is 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
The InChIKey is BCSVCWVQNOXFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3O3S/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).
What are the key properties of 2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[[5-(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-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 1613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).