CID 134805760

C23H22N2O3S — CID 134805760

IUPAC—
SMILESC[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C23H22N2O3S/c1-29(26,27)13-12-25-23-11-10-22(15-21(23)16-24-25)28-17-18-6-5-9-20(14-18)19-7-3-2-4-8-19/h2-11,14-16H,12-13,17H2,1H3
InChIKeyXSYCKWIPDQZTAH-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.54
Rot. Bonds7

About CID 134805760

CID 134805760 (PubChem CID 134805760) has the molecular formula C23H22N2O3S and a molecular weight of 406.51 g/mol.

Molecular Properties

Compound NameCID 134805760
PubChem CID134805760
Molecular FormulaC23H22N2O3S
Molecular Weight406.51 g/mol
Exact Mass406.14
IUPAC Name—
SMILESC[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4ccccc4)c3)ccc21
InChIInChI=1S/C23H22N2O3S/c1-29(26,27)13-12-25-23-11-10-22(15-21(23)16-24-25)28-17-18-6-5-9-20(14-18)19-7-3-2-4-8-19/h2-11,14-16H,12-13,17H2,1H3
InChIKeyXSYCKWIPDQZTAH-UHFFFAOYSA-N
XLogP4.54
TPSA67.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.54
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 134805760?
The IUPAC name of CID 134805760 (CID 134805760) is not available.
What is the SMILES notation for CID 134805760?
The canonical SMILES for CID 134805760 is C[S+](=O)([O-])CCn1ncc2cc(OCc3cccc(-c4ccccc4)c3)ccc21.
What is the InChIKey of CID 134805760?
The InChIKey is XSYCKWIPDQZTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O3S/c1-29(26,27)13-12-25-23-11-10-22(15-21(23)16-24-25)28-17-18-6-5-9-20(14-18)19-7-3-2-4-8-19/h2-11,14-16H,12-13,17H2,1H3.
What are the key properties of CID 134805760?
CID 134805760 has a molecular weight of 406.51 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134805760 is sourced from PubChem (CID 134805760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).