CID 134787464

C22H15BrFN5O2S — CID 134787464

IUPAC—
SMILESO=[S+]([O-])(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C22H15BrFN5O2S/c23-15-7-11-17(12-8-15)32(30,31)22-21-26-20(25-13-14-5-9-16(24)10-6-14)18-3-1-2-4-19(18)29(21)28-27-22/h1-12H,13H2,(H-,25,26,30,31)
InChIKeyJASJPQXHDJOQMY-UHFFFAOYSA-N
MW512.36 g/mol
LogP4.84
Rot. Bonds5

About CID 134787464

CID 134787464 (PubChem CID 134787464) has the molecular formula C22H15BrFN5O2S and a molecular weight of 512.36 g/mol.

Molecular Properties

Compound NameCID 134787464
PubChem CID134787464
Molecular FormulaC22H15BrFN5O2S
Molecular Weight512.36 g/mol
Exact Mass511.01
IUPAC Name—
SMILESO=[S+]([O-])(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1ccccc12
InChIInChI=1S/C22H15BrFN5O2S/c23-15-7-11-17(12-8-15)32(30,31)22-21-26-20(25-13-14-5-9-16(24)10-6-14)18-3-1-2-4-19(18)29(21)28-27-22/h1-12H,13H2,(H-,25,26,30,31)
InChIKeyJASJPQXHDJOQMY-UHFFFAOYSA-N
XLogP4.84
TPSA95.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze CID 134787464 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 134787464?
The IUPAC name of CID 134787464 (CID 134787464) is not available.
What is the SMILES notation for CID 134787464?
The canonical SMILES for CID 134787464 is O=[S+]([O-])(c1ccc(Br)cc1)c1nnn2c1nc(NCc1ccc(F)cc1)c1ccccc12.
What is the InChIKey of CID 134787464?
The InChIKey is JASJPQXHDJOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrFN5O2S/c23-15-7-11-17(12-8-15)32(30,31)22-21-26-20(25-13-14-5-9-16(24)10-6-14)18-3-1-2-4-19(18)29(21)28-27-22/h1-12H,13H2,(H-,25,26,30,31).
What are the key properties of CID 134787464?
CID 134787464 has a molecular weight of 512.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134787464 is sourced from PubChem (CID 134787464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).