CID 134791539

C24H21N3O3S2 — CID 134791539

IUPAC—
SMILESCOc1ccc(-c2nc(-c3ccccc3)nc3c2CN([S+](=O)([O-])c2cccs2)CC3)cc1
InChIInChI=1S/C24H21N3O3S2/c1-30-19-11-9-17(10-12-19)23-20-16-27(32(28,29)22-8-5-15-31-22)14-13-21(20)25-24(26-23)18-6-3-2-4-7-18/h2-12,15H,13-14,16H2,1H3
InChIKeyGIOFACPOYBDKKK-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.84
Rot. Bonds5

About CID 134791539

CID 134791539 (PubChem CID 134791539) has the molecular formula C24H21N3O3S2 and a molecular weight of 463.58 g/mol.

Molecular Properties

Compound NameCID 134791539
PubChem CID134791539
Molecular FormulaC24H21N3O3S2
Molecular Weight463.58 g/mol
Exact Mass463.10
IUPAC Name—
SMILESCOc1ccc(-c2nc(-c3ccccc3)nc3c2CN([S+](=O)([O-])c2cccs2)CC3)cc1
InChIInChI=1S/C24H21N3O3S2/c1-30-19-11-9-17(10-12-19)23-20-16-27(32(28,29)22-8-5-15-31-22)14-13-21(20)25-24(26-23)18-6-3-2-4-7-18/h2-12,15H,13-14,16H2,1H3
InChIKeyGIOFACPOYBDKKK-UHFFFAOYSA-N
XLogP4.84
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.84
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 134791539?
The IUPAC name of CID 134791539 (CID 134791539) is not available.
What is the SMILES notation for CID 134791539?
The canonical SMILES for CID 134791539 is COc1ccc(-c2nc(-c3ccccc3)nc3c2CN([S+](=O)([O-])c2cccs2)CC3)cc1.
What is the InChIKey of CID 134791539?
The InChIKey is GIOFACPOYBDKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S2/c1-30-19-11-9-17(10-12-19)23-20-16-27(32(28,29)22-8-5-15-31-22)14-13-21(20)25-24(26-23)18-6-3-2-4-7-18/h2-12,15H,13-14,16H2,1H3.
What are the key properties of CID 134791539?
CID 134791539 has a molecular weight of 463.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134791539 is sourced from PubChem (CID 134791539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).