CID 134786311

C21H20N2O5S — CID 134786311

IUPAC—
SMILESCOc1ccc(N2CC(COc3ccccc3)Oc3ncccc3[S+]2(=O)[O-])cc1
InChIInChI=1S/C21H20N2O5S/c1-26-17-11-9-16(10-12-17)23-14-19(15-27-18-6-3-2-4-7-18)28-21-20(29(23,24)25)8-5-13-22-21/h2-13,19H,14-15H2,1H3
InChIKeyPRTPINNUSIBJQR-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.34
Rot. Bonds5

About CID 134786311

CID 134786311 (PubChem CID 134786311) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol.

Molecular Properties

Compound NameCID 134786311
PubChem CID134786311
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name—
SMILESCOc1ccc(N2CC(COc3ccccc3)Oc3ncccc3[S+]2(=O)[O-])cc1
InChIInChI=1S/C21H20N2O5S/c1-26-17-11-9-16(10-12-17)23-14-19(15-27-18-6-3-2-4-7-18)28-21-20(29(23,24)25)8-5-13-22-21/h2-13,19H,14-15H2,1H3
InChIKeyPRTPINNUSIBJQR-UHFFFAOYSA-N
XLogP3.34
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 134786311?
The IUPAC name of CID 134786311 (CID 134786311) is not available.
What is the SMILES notation for CID 134786311?
The canonical SMILES for CID 134786311 is COc1ccc(N2CC(COc3ccccc3)Oc3ncccc3[S+]2(=O)[O-])cc1.
What is the InChIKey of CID 134786311?
The InChIKey is PRTPINNUSIBJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-26-17-11-9-16(10-12-17)23-14-19(15-27-18-6-3-2-4-7-18)28-21-20(29(23,24)25)8-5-13-22-21/h2-13,19H,14-15H2,1H3.
What are the key properties of CID 134786311?
CID 134786311 has a molecular weight of 412.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134786311 is sourced from PubChem (CID 134786311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).