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

C19H12F3NO6S — CID 46203945

IUPAC2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C19H12F3NO6S/c20-19(21,22)29-11-4-1-9(2-5-11)10-3-6-13-12(7-10)16(26)15(18(28)30-13)17(27)23-8-14(24)25/h1-7,15H,8H2,(H,23,27)(H,24,25)
InChIKeySFMGHFGWPGECAS-UHFFFAOYSA-N
MW439.37 g/mol
LogP2.88
Rot. Bonds5

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

2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid (PubChem CID 46203945) has the molecular formula C19H12F3NO6S and a molecular weight of 439.37 g/mol. Its IUPAC name is 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid
PubChem CID46203945
Molecular FormulaC19H12F3NO6S
Molecular Weight439.37 g/mol
Exact Mass439.03
IUPAC Name2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O
InChIInChI=1S/C19H12F3NO6S/c20-19(21,22)29-11-4-1-9(2-5-11)10-3-6-13-12(7-10)16(26)15(18(28)30-13)17(27)23-8-14(24)25/h1-7,15H,8H2,(H,23,27)(H,24,25)
InChIKeySFMGHFGWPGECAS-UHFFFAOYSA-N
XLogP2.88
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173
5,13-bis[4-(trifluoromethoxy)phenyl]tetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene-8,16-dione
CID 102183792
fermium;1-methyl-4-[3-(trifluoromethoxy)phenyl]benzene;2-(oxomethylamino)acetic acid
CID 166490365
2-hydroxy-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228258
2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetic acid
CID 2473183
2-[[2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]acetyl]amino]acetic acid
CID 29139622
methyl 2-[2-amino-4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 154815090
2-[2-oxo-3-[4-(trifluoromethoxy)phenyl]-1H-pyridin-4-yl]acetic acid
CID 133091656
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
N,2-dihydroxy-5-[4-(trifluoromethoxy)phenyl]benzamide
CID 118180284
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid (CID 46203945) is 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)Sc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C1=O.
What is the InChIKey of 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
The InChIKey is SFMGHFGWPGECAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3NO6S/c20-19(21,22)29-11-4-1-9(2-5-11)10-3-6-13-12(7-10)16(26)15(18(28)30-13)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-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid?
2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid has a molecular weight of 439.37 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]thiochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 46203945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).