CID 134807298

C23H21FN2O3S — CID 134807298

IUPAC—
SMILESC[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4ccccc4F)c3)ccc21
InChIInChI=1S/C23H21FN2O3S/c1-30(27,28)12-11-26-23-10-9-20(14-19(23)15-25-26)29-16-17-5-4-6-18(13-17)21-7-2-3-8-22(21)24/h2-10,13-15H,11-12,16H2,1H3
InChIKeyQAGBDIVJDITOEG-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.68
Rot. Bonds7

About CID 134807298

CID 134807298 (PubChem CID 134807298) has the molecular formula C23H21FN2O3S and a molecular weight of 424.50 g/mol.

Molecular Properties

Compound NameCID 134807298
PubChem CID134807298
Molecular FormulaC23H21FN2O3S
Molecular Weight424.50 g/mol
Exact Mass424.13
IUPAC Name—
SMILESC[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4ccccc4F)c3)ccc21
InChIInChI=1S/C23H21FN2O3S/c1-30(27,28)12-11-26-23-10-9-20(14-19(23)15-25-26)29-16-17-5-4-6-18(13-17)21-7-2-3-8-22(21)24/h2-10,13-15H,11-12,16H2,1H3
InChIKeyQAGBDIVJDITOEG-UHFFFAOYSA-N
XLogP4.68
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134807298?
The IUPAC name of CID 134807298 (CID 134807298) is not available.
What is the SMILES notation for CID 134807298?
The canonical SMILES for CID 134807298 is C[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4ccccc4F)c3)ccc21.
What is the InChIKey of CID 134807298?
The InChIKey is QAGBDIVJDITOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3S/c1-30(27,28)12-11-26-23-10-9-20(14-19(23)15-25-26)29-16-17-5-4-6-18(13-17)21-7-2-3-8-22(21)24/h2-10,13-15H,11-12,16H2,1H3.
What are the key properties of CID 134807298?
CID 134807298 has a molecular weight of 424.50 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134807298 is sourced from PubChem (CID 134807298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).