2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H20FN3O3S — CID 66826365

IUPAC2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc(-c2ccc(SC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C24H20FN3O3S/c1-15-6-7-17(14-20(15)25)16-8-10-18(11-9-16)32-22(24(30)31)12-13-28-23(29)19-4-2-3-5-21(19)26-27-28/h2-11,14,22H,12-13H2,1H3,(H,30,31)
InChIKeyDIXUVVPZHKQKGV-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.54
Rot. Bonds7

About 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826365) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826365
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Name2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESCc1ccc(-c2ccc(SC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C24H20FN3O3S/c1-15-6-7-17(14-20(15)25)16-8-10-18(11-9-16)32-22(24(30)31)12-13-28-23(29)19-4-2-3-5-21(19)26-27-28/h2-11,14,22H,12-13H2,1H3,(H,30,31)
InChIKeyDIXUVVPZHKQKGV-UHFFFAOYSA-N
XLogP4.54
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826365) is 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is Cc1ccc(-c2ccc(SC(CCn3nnc4ccccc4c3=O)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is DIXUVVPZHKQKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-15-6-7-17(14-20(15)25)16-8-10-18(11-9-16)32-22(24(30)31)12-13-28-23(29)19-4-2-3-5-21(19)26-27-28/h2-11,14,22H,12-13H2,1H3,(H,30,31).
What are the key properties of 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 449.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methylphenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).