2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole

C18H21N2O3PS — CID 101401394

IUPAC2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole
SMILESCCOP(=O)(OCC)C1N=NC(c2ccccc2)(c2ccccc2)S1
InChIInChI=1S/C18H21N2O3PS/c1-3-22-24(21,23-4-2)17-19-20-18(25-17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyGYEXGMNAMMAQRA-UHFFFAOYSA-N
MW376.42 g/mol
LogP5.64
Rot. Bonds7

About 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole

2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole (PubChem CID 101401394) has the molecular formula C18H21N2O3PS and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole
PubChem CID101401394
Molecular FormulaC18H21N2O3PS
Molecular Weight376.42 g/mol
Exact Mass376.10
IUPAC Name2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole
SMILESCCOP(=O)(OCC)C1N=NC(c2ccccc2)(c2ccccc2)S1
InChIInChI=1S/C18H21N2O3PS/c1-3-22-24(21,23-4-2)17-19-20-18(25-17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyGYEXGMNAMMAQRA-UHFFFAOYSA-N
XLogP5.64
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis(diethoxyphosphoryl)-3,6-diphenyl-2,5-dihydropyrazine
CID 102245838
4-diethoxyphosphoryl-2,6-diphenyl-4H-thiopyran
CID 12604720
[(1R,2R)-2-diethoxyphosphorylcyclopropyl]benzene
CID 13128707
4-diethoxyphosphoryl-2-methoxy-5,5-diphenyl-3-propan-2-ylidene-1,2λ5-azaphospholidine 2-oxide
CID 12948202
(2S,3S,8R)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane;(2S,3S,8S)-8-diethoxyphosphoryl-2,3-diphenyl-1,4-dioxaspiro[4.4]nonane
CID 159126661
(4R)-3-diethoxyphosphoryl-4-methyl-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 102522932
2-diethoxyphosphoryl-3-methyl-5,6-diphenyl-1,2-dihydropyrazine
CID 11850908
(2S,3S)-2-diethoxyphosphoryl-3-(2-methylphenyl)oxirane
CID 101084245
1-diethoxyphosphoryl-4-phenylbenzene
CID 12670613
(3S,4R)-3-diethoxyphosphoryl-5,5-dimethyl-4-phenyloxolan-2-one
CID 24766722
(2S,3S)-2-diethoxyphosphoryl-3-(3-methylphenyl)oxirane
CID 101084246
5-diethoxyphosphoryl-4-phenyl-5H-oxathiazole 2,2-dioxide
CID 122210329

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole?
The IUPAC name of 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole (CID 101401394) is 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole.
What is the SMILES notation for 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole?
The canonical SMILES for 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole is CCOP(=O)(OCC)C1N=NC(c2ccccc2)(c2ccccc2)S1.
What is the InChIKey of 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole?
The InChIKey is GYEXGMNAMMAQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N2O3PS/c1-3-22-24(21,23-4-2)17-19-20-18(25-17,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3.
What are the key properties of 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole?
2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole has a molecular weight of 376.42 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-5,5-diphenyl-2H-1,3,4-thiadiazole is sourced from PubChem (CID 101401394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).