CID 134803031

C21H22N2O2S2 — CID 134803031

IUPAC—
SMILESO=[S+]([O-])(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccccc1
InChIInChI=1S/C21H22N2O2S2/c24-27(25,21-4-2-1-3-5-21)22-20-10-12-23(15-20)14-17-6-8-18(9-7-17)19-11-13-26-16-19/h1-9,11,13,16,20H,10,12,14-15H2,(H-,22,24,25)
InChIKeyJSLUKMCNCFIUNT-UHFFFAOYSA-N
MW398.55 g/mol
LogP4.18
Rot. Bonds6

About CID 134803031

CID 134803031 (PubChem CID 134803031) has the molecular formula C21H22N2O2S2 and a molecular weight of 398.55 g/mol.

Molecular Properties

Compound NameCID 134803031
PubChem CID134803031
Molecular FormulaC21H22N2O2S2
Molecular Weight398.55 g/mol
Exact Mass398.11
IUPAC Name—
SMILESO=[S+]([O-])(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccccc1
InChIInChI=1S/C21H22N2O2S2/c24-27(25,21-4-2-1-3-5-21)22-20-10-12-23(15-20)14-17-6-8-18(9-7-17)19-11-13-26-16-19/h1-9,11,13,16,20H,10,12,14-15H2,(H-,22,24,25)
InChIKeyJSLUKMCNCFIUNT-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 134803031?
The IUPAC name of CID 134803031 (CID 134803031) is not available.
What is the SMILES notation for CID 134803031?
The canonical SMILES for CID 134803031 is O=[S+]([O-])(NC1CCN(Cc2ccc(-c3ccsc3)cc2)C1)c1ccccc1.
What is the InChIKey of CID 134803031?
The InChIKey is JSLUKMCNCFIUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2S2/c24-27(25,21-4-2-1-3-5-21)22-20-10-12-23(15-20)14-17-6-8-18(9-7-17)19-11-13-26-16-19/h1-9,11,13,16,20H,10,12,14-15H2,(H-,22,24,25).
What are the key properties of CID 134803031?
CID 134803031 has a molecular weight of 398.55 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134803031 is sourced from PubChem (CID 134803031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).