2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole

C11H19FNO3PS — CID 139629507

IUPAC2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole
SMILESCCOP(=O)(OCC)C(F)c1nc(C(C)C)cs1
InChIInChI=1S/C11H19FNO3PS/c1-5-15-17(14,16-6-2)10(12)11-13-9(7-18-11)8(3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyNJLZPPHTENJBKE-UHFFFAOYSA-N
MW295.32 g/mol
LogP4.50
Rot. Bonds7

About 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole

2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole (PubChem CID 139629507) has the molecular formula C11H19FNO3PS and a molecular weight of 295.32 g/mol. Its IUPAC name is 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole.

Molecular Properties

Compound Name2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole
PubChem CID139629507
Molecular FormulaC11H19FNO3PS
Molecular Weight295.32 g/mol
Exact Mass295.08
IUPAC Name2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole
SMILESCCOP(=O)(OCC)C(F)c1nc(C(C)C)cs1
InChIInChI=1S/C11H19FNO3PS/c1-5-15-17(14,16-6-2)10(12)11-13-9(7-18-11)8(3)4/h7-8,10H,5-6H2,1-4H3
InChIKeyNJLZPPHTENJBKE-UHFFFAOYSA-N
XLogP4.50
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole?
The IUPAC name of 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole (CID 139629507) is 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole.
What is the SMILES notation for 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole?
The canonical SMILES for 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole is CCOP(=O)(OCC)C(F)c1nc(C(C)C)cs1.
What is the InChIKey of 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole?
The InChIKey is NJLZPPHTENJBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FNO3PS/c1-5-15-17(14,16-6-2)10(12)11-13-9(7-18-11)8(3)4/h7-8,10H,5-6H2,1-4H3.
What are the key properties of 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole?
2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole has a molecular weight of 295.32 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxyphosphoryl(fluoro)methyl]-4-propan-2-yl-1,3-thiazole is sourced from PubChem (CID 139629507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).