4-(diethoxyphosphorylmethyl)-1,3-benzothiazole

C12H16NO3PS — CID 171779196

IUPAC4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
SMILESCCOP(=O)(Cc1cccc2scnc12)OCC
InChIInChI=1S/C12H16NO3PS/c1-3-15-17(14,16-4-2)8-10-6-5-7-11-12(10)13-9-18-11/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQSXSEMPSBJYXCB-UHFFFAOYSA-N
MW285.31 g/mol
LogP4.06
Rot. Bonds6

About 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole

4-(diethoxyphosphorylmethyl)-1,3-benzothiazole (PubChem CID 171779196) has the molecular formula C12H16NO3PS and a molecular weight of 285.31 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
PubChem CID171779196
Molecular FormulaC12H16NO3PS
Molecular Weight285.31 g/mol
Exact Mass285.06
IUPAC Name4-(diethoxyphosphorylmethyl)-1,3-benzothiazole
SMILESCCOP(=O)(Cc1cccc2scnc12)OCC
InChIInChI=1S/C12H16NO3PS/c1-3-15-17(14,16-4-2)8-10-6-5-7-11-12(10)13-9-18-11/h5-7,9H,3-4,8H2,1-2H3
InChIKeyQSXSEMPSBJYXCB-UHFFFAOYSA-N
XLogP4.06
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 54.06
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-(diethoxyphosphorylmethyl)-1,3-benzothiazole?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole (CID 171779196) is 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole is CCOP(=O)(Cc1cccc2scnc12)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole?
The InChIKey is QSXSEMPSBJYXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO3PS/c1-3-15-17(14,16-4-2)8-10-6-5-7-11-12(10)13-9-18-11/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole?
4-(diethoxyphosphorylmethyl)-1,3-benzothiazole has a molecular weight of 285.31 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-1,3-benzothiazole is sourced from PubChem (CID 171779196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).