4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole

C12H20NO3PS — CID 11066163

IUPAC4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole
SMILESCCOP(=O)(Cc1nc(C2CCC2)cs1)OCC
InChIInChI=1S/C12H20NO3PS/c1-3-15-17(14,16-4-2)8-12-13-11(9-18-12)10-6-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyFRRWHHZLPMGDGQ-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.18
Rot. Bonds7

About 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole

4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole (PubChem CID 11066163) has the molecular formula C12H20NO3PS and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole.

Molecular Properties

Compound Name4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole
PubChem CID11066163
Molecular FormulaC12H20NO3PS
Molecular Weight289.34 g/mol
Exact Mass289.09
IUPAC Name4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole
SMILESCCOP(=O)(Cc1nc(C2CCC2)cs1)OCC
InChIInChI=1S/C12H20NO3PS/c1-3-15-17(14,16-4-2)8-12-13-11(9-18-12)10-6-5-7-10/h9-10H,3-8H2,1-2H3
InChIKeyFRRWHHZLPMGDGQ-UHFFFAOYSA-N
XLogP4.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.18
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 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole?
The IUPAC name of 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole (CID 11066163) is 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole.
What is the SMILES notation for 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole?
The canonical SMILES for 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole is CCOP(=O)(Cc1nc(C2CCC2)cs1)OCC.
What is the InChIKey of 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole?
The InChIKey is FRRWHHZLPMGDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO3PS/c1-3-15-17(14,16-4-2)8-12-13-11(9-18-12)10-6-5-7-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole?
4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole has a molecular weight of 289.34 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-(diethoxyphosphorylmethyl)-1,3-thiazole is sourced from PubChem (CID 11066163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).