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

C23H18FN3O3S — CID 66826547

IUPAC2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-9-5-15(6-10-17)16-7-11-18(12-8-16)31-21(23(29)30)13-14-27-22(28)19-3-1-2-4-20(19)25-26-27/h1-12,21H,13-14H2,(H,29,30)
InChIKeyCSOHFNCZCJBFPQ-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.23
Rot. Bonds7

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

2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66826547) has the molecular formula C23H18FN3O3S and a molecular weight of 435.48 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66826547
Molecular FormulaC23H18FN3O3S
Molecular Weight435.48 g/mol
Exact Mass435.11
IUPAC Name2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C23H18FN3O3S/c24-17-9-5-15(6-10-17)16-7-11-18(12-8-16)31-21(23(29)30)13-14-27-22(28)19-3-1-2-4-20(19)25-26-27/h1-12,21H,13-14H2,(H,29,30)
InChIKeyCSOHFNCZCJBFPQ-UHFFFAOYSA-N
XLogP4.23
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66826547) is 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccccc2c1=O)Sc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is CSOHFNCZCJBFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3S/c24-17-9-5-15(6-10-17)16-7-11-18(12-8-16)31-21(23(29)30)13-14-27-22(28)19-3-1-2-4-20(19)25-26-27/h1-12,21H,13-14H2,(H,29,30).
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 435.48 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]sulfanyl-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66826547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).