2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid

C18H12FNO5S — CID 67420540

IUPAC2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2ccc(-c3ccc(F)cc3)cc2c1=O
InChIInChI=1S/C18H12FNO5S/c19-11-4-1-9(2-5-11)10-3-6-13-12(7-10)16(23)15(18(25)26-13)17(24)20-8-14(21)22/h1-7,25H,8H2,(H,20,24)(H,21,22)
InChIKeyOHMBEEATMAAZDU-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.59
Rot. Bonds4

About 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid

2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid (PubChem CID 67420540) has the molecular formula C18H12FNO5S and a molecular weight of 373.36 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
PubChem CID67420540
Molecular FormulaC18H12FNO5S
Molecular Weight373.36 g/mol
Exact Mass373.04
IUPAC Name2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)sc2ccc(-c3ccc(F)cc3)cc2c1=O
InChIInChI=1S/C18H12FNO5S/c19-11-4-1-9(2-5-11)10-3-6-13-12(7-10)16(23)15(18(25)26-13)17(24)20-8-14(21)22/h1-7,25H,8H2,(H,20,24)(H,21,22)
InChIKeyOHMBEEATMAAZDU-UHFFFAOYSA-N
XLogP2.59
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[7-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[(2-hydroxy-4-oxo-7-phenylthiochromene-3-carbonyl)amino]acetic acid
CID 67421000
2-[(7-fluoro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420904
2-[[7-(3,5-dichlorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 67421291
2-[(2-hydroxy-4-oxo-7-pyridin-3-ylthiochromene-3-carbonyl)amino]acetic acid
CID 67420893
2-[[3-(4-fluorophenyl)benzoyl]amino]acetic acid
CID 169198623
2-[(8-benzyl-6-chloro-2-hydroxy-4-oxothiochromene-3-carbonyl)amino]acetic acid
CID 67420577
2-(9-oxo-7-phenylthioxanthen-2-yl)-7-phenylthioxanthen-9-one
CID 123879199
2-[[2,3-bis(4-fluorophenyl)-7-hydroxythieno[3,2-c]pyridine-6-carbonyl]amino]acetic acid
CID 11845482
2-[[4-hydroxy-7-(4-methylphenyl)-2-oxochromene-3-carbonyl]amino]acetic acid
CID 54734814
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[[8-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid;2-[[2-hydroxy-8-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4-oxothiochromene-3-carbonyl]amino]acetic acid
CID 87393279
2-[[2-[(4-fluoro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]acetic acid
CID 43465286

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid (CID 67420540) is 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)sc2ccc(-c3ccc(F)cc3)cc2c1=O.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
The InChIKey is OHMBEEATMAAZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FNO5S/c19-11-4-1-9(2-5-11)10-3-6-13-12(7-10)16(23)15(18(25)26-13)17(24)20-8-14(21)22/h1-7,25H,8H2,(H,20,24)(H,21,22).
What are the key properties of 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid?
2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid has a molecular weight of 373.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-2-hydroxy-4-oxothiochromene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 67420540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).