phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate

C23H17NO2S2 — CID 135528773

IUPACphenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate
SMILESO=C(CSC(=S)c1c(O)c(-c2ccccc2)c2ccccn12)c1ccccc1
InChIInChI=1S/C23H17NO2S2/c25-19(16-9-3-1-4-10-16)15-28-23(27)21-22(26)20(17-11-5-2-6-12-17)18-13-7-8-14-24(18)21/h1-14,26H,15H2
InChIKeyHQCDYNXRKVZOPE-UHFFFAOYSA-N
MW403.53 g/mol
LogP5.60
Rot. Bonds5

About phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate

phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate (PubChem CID 135528773) has the molecular formula C23H17NO2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate.

Molecular Properties

Compound Namephenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate
PubChem CID135528773
Molecular FormulaC23H17NO2S2
Molecular Weight403.53 g/mol
Exact Mass403.07
IUPAC Namephenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate
SMILESO=C(CSC(=S)c1c(O)c(-c2ccccc2)c2ccccn12)c1ccccc1
InChIInChI=1S/C23H17NO2S2/c25-19(16-9-3-1-4-10-16)15-28-23(27)21-22(26)20(17-11-5-2-6-12-17)18-13-7-8-14-24(18)21/h1-14,26H,15H2
InChIKeyHQCDYNXRKVZOPE-UHFFFAOYSA-N
XLogP5.60
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.53
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_keto_het(2)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate?
The IUPAC name of phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate (CID 135528773) is phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate.
What is the SMILES notation for phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate?
The canonical SMILES for phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate is O=C(CSC(=S)c1c(O)c(-c2ccccc2)c2ccccn12)c1ccccc1.
What is the InChIKey of phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate?
The InChIKey is HQCDYNXRKVZOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO2S2/c25-19(16-9-3-1-4-10-16)15-28-23(27)21-22(26)20(17-11-5-2-6-12-17)18-13-7-8-14-24(18)21/h1-14,26H,15H2.
What are the key properties of phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate?
phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate has a molecular weight of 403.53 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-hydroxy-1-phenylindolizine-3-carbodithioate is sourced from PubChem (CID 135528773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).