5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole

C21H21N2O3PS — CID 132516192

IUPAC5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole
SMILESCCOP(=O)(OCC)c1c(-c2ccccc2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C21H21N2O3PS/c1-3-25-27(24,26-4-2)20-19(17-13-9-6-10-14-17)22-21-23(20)18(15-28-21)16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3
InChIKeyQRPYYONEMAAGRI-UHFFFAOYSA-N
MW412.45 g/mol
LogP5.62
Rot. Bonds7

About 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole

5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole (PubChem CID 132516192) has the molecular formula C21H21N2O3PS and a molecular weight of 412.45 g/mol. Its IUPAC name is 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole
PubChem CID132516192
Molecular FormulaC21H21N2O3PS
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole
SMILESCCOP(=O)(OCC)c1c(-c2ccccc2)nc2scc(-c3ccccc3)n12
InChIInChI=1S/C21H21N2O3PS/c1-3-25-27(24,26-4-2)20-19(17-13-9-6-10-14-17)22-21-23(20)18(15-28-21)16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3
InChIKeyQRPYYONEMAAGRI-UHFFFAOYSA-N
XLogP5.62
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.45
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole?
The IUPAC name of 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole (CID 132516192) is 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole is CCOP(=O)(OCC)c1c(-c2ccccc2)nc2scc(-c3ccccc3)n12.
What is the InChIKey of 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole?
The InChIKey is QRPYYONEMAAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N2O3PS/c1-3-25-27(24,26-4-2)20-19(17-13-9-6-10-14-17)22-21-23(20)18(15-28-21)16-11-7-5-8-12-16/h5-15H,3-4H2,1-2H3.
What are the key properties of 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole?
5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole has a molecular weight of 412.45 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diethoxyphosphoryl-3,6-diphenylimidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 132516192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).