2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid

C19H12F3NO5S — CID 46206882

IUPAC2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)Sc2ccc(-c3ccccc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C19H12F3NO5S/c20-19(21,22)12-4-2-1-3-10(12)9-5-6-13-11(7-9)16(26)15(18(28)29-13)17(27)23-8-14(24)25/h1-7,15H,8H2,(H,23,27)(H,24,25)
InChIKeyHLWWCIZEOFJTRC-UHFFFAOYSA-N
MW423.37 g/mol
LogP3.00
Rot. Bonds4

About 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid

2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid (PubChem CID 46206882) has the molecular formula C19H12F3NO5S and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid
PubChem CID46206882
Molecular FormulaC19H12F3NO5S
Molecular Weight423.37 g/mol
Exact Mass423.04
IUPAC Name2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)Sc2ccc(-c3ccccc3C(F)(F)F)cc2C1=O
InChIInChI=1S/C19H12F3NO5S/c20-19(21,22)12-4-2-1-3-10(12)9-5-6-13-11(7-9)16(26)15(18(28)29-13)17(27)23-8-14(24)25/h1-7,15H,8H2,(H,23,27)(H,24,25)
InChIKeyHLWWCIZEOFJTRC-UHFFFAOYSA-N
XLogP3.00
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid
CID 46203945
2-[[5-(2-chlorophenyl)-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 90834960
2-[3-oxo-5-[2-(trifluoromethyl)phenyl]-1,2-dihydroinden-2-yl]acetic acid
CID 166398751
2-[2-chloro-4-[2-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 134625865
2-[[4,4-dimethyl-1,3-dioxo-8-(trifluoromethyl)naphthalene-2-carbonyl]amino]acetic acid
CID 91372545
4-[2-(trifluoromethyl)phenyl]thiophene-2-carboxylic acid
CID 117222383
2-[[5-[2-(carboxymethylcarbamoyl)-1,3-dioxoinden-5-yl]oxy-1,3-dioxoindene-2-carbonyl]amino]acetic acid
CID 163236797
4-[2-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 53223943
2-amino-3-[3-[2-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 170879844
2-[2-(trifluoromethyl)anilino]acetic acid
CID 21238931
2-[[7-hydroxy-2-[2-(trifluoromethyl)phenyl]thieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845475
3-(2-methylphenyl)-6-[2-(trifluoromethyl)phenyl]phenanthrene-9,10-dione
CID 58301297

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid (CID 46206882) is 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)Sc2ccc(-c3ccccc3C(F)(F)F)cc2C1=O.
What is the InChIKey of 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
The InChIKey is HLWWCIZEOFJTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO5S/c20-19(21,22)12-4-2-1-3-10(12)9-5-6-13-11(7-9)16(26)15(18(28)29-13)17(27)23-8-14(24)25/h1-7,15H,8H2,(H,23,27)(H,24,25).
What are the key properties of 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid has a molecular weight of 423.37 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-6-[2-(trifluoromethyl)phenyl]thiochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 46206882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).