2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid

C19H14F3N3O3S — CID 15713972

IUPAC2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=S)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)11-4-3-5-12(8-11)23-16(29)10-25-18(28)14-7-2-1-6-13(14)15(24-25)9-17(26)27/h1-8H,9-10H2,(H,23,29)(H,26,27)
InChIKeyBQGZHCKZMCYAKY-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.48
Rot. Bonds5

About 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid

2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid (PubChem CID 15713972) has the molecular formula C19H14F3N3O3S and a molecular weight of 421.40 g/mol. Its IUPAC name is 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid
PubChem CID15713972
Molecular FormulaC19H14F3N3O3S
Molecular Weight421.40 g/mol
Exact Mass421.07
IUPAC Name2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid
SMILESO=C(O)Cc1nn(CC(=S)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12
InChIInChI=1S/C19H14F3N3O3S/c20-19(21,22)11-4-3-5-12(8-11)23-16(29)10-25-18(28)14-7-2-1-6-13(14)15(24-25)9-17(26)27/h1-8H,9-10H2,(H,23,29)(H,26,27)
InChIKeyBQGZHCKZMCYAKY-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,4-Difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2429165
3,4-Dihydro-3-[2-[2-bromo-5-trifluoromethylphenylamino]-2-oxoethyl]-4-oxophthalazine-1-acetic acid
CID 9805341
{3-[(2-Bromo-5-trifluoromethyl-phenylthiocarbamoyl)-methyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713969
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide
CID 70850904
4-Oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylic acid
CID 2379330
{4-Oxo-3-[(3-trifluoromethyl-phenylcarbamoyl)-methyl]-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713959
{3-[(3-Fluoro-phenylcarbamoyl)-methyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713962
{3-[(3-Chloro-phenylthiocarbamoyl)-methyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713973
3-[3-[[(2S)-2-cyclopentyl-2-[4-[[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]methyl]phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 164612726
2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1313875
3-[2-(4-Fluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4531976
{3-[(3,5-Bis-trifluoromethyl-phenylcarbamoyl)-methyl]-4-oxo-3,4-dihydro-phthalazin-1-yl}-acetic acid
CID 15713963

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
The IUPAC name of 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid (CID 15713972) is 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid is O=C(O)Cc1nn(CC(=S)Nc2cccc(C(F)(F)F)c2)c(=O)c2ccccc12.
What is the InChIKey of 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
The InChIKey is BQGZHCKZMCYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3O3S/c20-19(21,22)11-4-3-5-12(8-11)23-16(29)10-25-18(28)14-7-2-1-6-13(14)15(24-25)9-17(26)27/h1-8H,9-10H2,(H,23,29)(H,26,27).
What are the key properties of 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid?
2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid has a molecular weight of 421.40 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-3-[2-sulfanylidene-2-[3-(trifluoromethyl)anilino]ethyl]phthalazin-1-yl]acetic acid is sourced from PubChem (CID 15713972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).