1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol

C9H16ClN2O4PS — CID 88530980

IUPAC1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol
SMILESCCOP(=O)(CC(O)c1csc(NCl)n1)OCC
InChIInChI=1S/C9H16ClN2O4PS/c1-3-15-17(14,16-4-2)5-8(13)7-6-18-9(11-7)12-10/h6,8,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyPYVZREXDXBURSH-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.01
Rot. Bonds8

About 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol

1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol (PubChem CID 88530980) has the molecular formula C9H16ClN2O4PS and a molecular weight of 314.73 g/mol. Its IUPAC name is 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol.

Molecular Properties

Compound Name1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol
PubChem CID88530980
Molecular FormulaC9H16ClN2O4PS
Molecular Weight314.73 g/mol
Exact Mass314.03
IUPAC Name1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol
SMILESCCOP(=O)(CC(O)c1csc(NCl)n1)OCC
InChIInChI=1S/C9H16ClN2O4PS/c1-3-15-17(14,16-4-2)5-8(13)7-6-18-9(11-7)12-10/h6,8,13H,3-5H2,1-2H3,(H,11,12)
InChIKeyPYVZREXDXBURSH-UHFFFAOYSA-N
XLogP3.01
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol?
The IUPAC name of 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol (CID 88530980) is 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol.
What is the SMILES notation for 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol?
The canonical SMILES for 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol is CCOP(=O)(CC(O)c1csc(NCl)n1)OCC.
What is the InChIKey of 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol?
The InChIKey is PYVZREXDXBURSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN2O4PS/c1-3-15-17(14,16-4-2)5-8(13)7-6-18-9(11-7)12-10/h6,8,13H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol?
1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol has a molecular weight of 314.73 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloroamino)-1,3-thiazol-4-yl]-2-diethoxyphosphorylethanol is sourced from PubChem (CID 88530980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).