2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C24H19ClFN3O3S — CID 66825387

IUPAC2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClFN3O3S/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-33-22(24(31)32)11-12-29-23(30)20-13-19(26)9-10-21(20)27-28-29/h1-10,13,22H,11-12,14H2,(H,31,32)
InChIKeyDXBKAESJDZBAMI-UHFFFAOYSA-N
MW483.95 g/mol
LogP5.03
Rot. Bonds8

About 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 66825387) has the molecular formula C24H19ClFN3O3S and a molecular weight of 483.95 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID66825387
Molecular FormulaC24H19ClFN3O3S
Molecular Weight483.95 g/mol
Exact Mass483.08
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(O)C(CCn1nnc2ccc(F)cc2c1=O)SCc1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H19ClFN3O3S/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-33-22(24(31)32)11-12-29-23(30)20-13-19(26)9-10-21(20)27-28-29/h1-10,13,22H,11-12,14H2,(H,31,32)
InChIKeyDXBKAESJDZBAMI-UHFFFAOYSA-N
XLogP5.03
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.95
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 66825387) is 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(O)C(CCn1nnc2ccc(F)cc2c1=O)SCc1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is DXBKAESJDZBAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O3S/c25-18-7-5-17(6-8-18)16-3-1-15(2-4-16)14-33-22(24(31)32)11-12-29-23(30)20-13-19(26)9-10-21(20)27-28-29/h1-10,13,22H,11-12,14H2,(H,31,32).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 483.95 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-4-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 66825387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).